3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole

C19H19N3OS — CID 99785958

IUPAC3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole
SMILESc1ccc([C@@H]2C[C@H]2Sc2nnc(C3CC3)n2Cc2ccco2)cc1
InChIInChI=1S/C19H19N3OS/c1-2-5-13(6-3-1)16-11-17(16)24-19-21-20-18(14-8-9-14)22(19)12-15-7-4-10-23-15/h1-7,10,14,16-17H,8-9,11-12H2/t16-,17+/m0/s1
InChIKeyNOGGOYIMPGMKMK-DLBZAZTESA-N
MW337.45 g/mol
LogP4.45
Rot. Bonds6

About 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole

3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole (PubChem CID 99785958) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole
PubChem CID99785958
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole
SMILESc1ccc([C@@H]2C[C@H]2Sc2nnc(C3CC3)n2Cc2ccco2)cc1
InChIInChI=1S/C19H19N3OS/c1-2-5-13(6-3-1)16-11-17(16)24-19-21-20-18(14-8-9-14)22(19)12-15-7-4-10-23-15/h1-7,10,14,16-17H,8-9,11-12H2/t16-,17+/m0/s1
InChIKeyNOGGOYIMPGMKMK-DLBZAZTESA-N
XLogP4.45
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclohexylmethylsulfanyl)-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 78764395
3-cyclopropyl-4-(furan-2-ylmethyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazole
CID 75413388
3-[(E)-3-chloroprop-2-enyl]sulfanyl-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 86932300
3-[(1-benzylimidazol-2-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 55570595
3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(2-phenoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 112785869
5-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 18130068
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 78764172
(2R)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 39967191
3-cyclopropyl-5-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 112785901
3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 17491836
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazole
CID 30009155

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole (CID 99785958) is 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole is c1ccc([C@@H]2C[C@H]2Sc2nnc(C3CC3)n2Cc2ccco2)cc1.
What is the InChIKey of 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole?
The InChIKey is NOGGOYIMPGMKMK-DLBZAZTESA-N. The full InChI is InChI=1S/C19H19N3OS/c1-2-5-13(6-3-1)16-11-17(16)24-19-21-20-18(14-8-9-14)22(19)12-15-7-4-10-23-15/h1-7,10,14,16-17H,8-9,11-12H2/t16-,17+/m0/s1.
What are the key properties of 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole?
3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole has a molecular weight of 337.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(furan-2-ylmethyl)-5-[(1R,2S)-2-phenylcyclopropyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 99785958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).