1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile

C41H21Cl6F14N9O3S2 — CID 157151111

About 1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile

1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 157151111) has the molecular formula C41H21Cl6F14N9O3S2 and a molecular weight of 1230.50 g/mol. Its IUPAC name is 1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
• PubChem CID: 157151111
• Molecular Formula: C41H21Cl6F14N9O3S2
• Molecular Weight: 1230.50 g/mol
• Exact Mass: 1226.91
• IUPAC Name: 1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
• SMILES: N#CC1(CC(=O)c2cc(-c3cn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc4Cl)nn3)sc2Cl)CC1.N#CC1(N)CC1.O=C(O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)sc1Cl
• InChI: InChI=1S/C21H10Cl3F7N4OS.C16H5Cl3F7N3O2S.C4H6N2/c22-11-3-9(19(25,20(26,27)28)21(29,30)31)4-12(23)16(11)35-7-13(33-34-35)15-5-10(17(24)37-15)14(36)6-18(8-32)1-2-18;17-7-1-5(14(20,15(21,22)23)16(24,25)26)2-8(18)11(7)29-4-9(27-28-29)10-3-6(13(30)31)12(19)32-10;5-3-4(6)1-2-4/h3-5,7H,1-2,6H2;1-4H,(H,30,31);1-2,6H2
• InChIKey: ALGMYYVDKFOEHI-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 189.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.50
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 157151111) is 1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile is N#CC1(CC(=O)c2cc(-c3cn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc4Cl)nn3)sc2Cl)CC1.N#CC1(N)CC1.O=C(O)c1cc(-c2cn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3Cl)nn2)sc1Cl.

What is the InChIKey of 1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The InChIKey is ALGMYYVDKFOEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl3F7N4OS.C16H5Cl3F7N3O2S.C4H6N2/c22-11-3-9(19(25,20(26,27)28)21(29,30)31)4-12(23)16(11)35-7-13(33-34-35)15-5-10(17(24)37-15)14(36)6-18(8-32)1-2-18;17-7-1-5(14(20,15(21,22)23)16(24,25)26)2-8(18)11(7)29-4-9(27-28-29)10-3-6(13(30)31)12(19)32-10;5-3-4(6)1-2-4/h3-5,7H,1-2,6H2;1-4H,(H,30,31);1-2,6H2.

What are the key properties of 1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile?

1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 1230.50 g/mol, XLogP of 15.07, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminocyclopropane-1-carbonitrile;2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophene-3-carboxylic acid;1-[2-[2-chloro-5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]thiophen-3-yl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 157151111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).