1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid

C25H23N5O4S — CID 123537552

IUPAC1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ncc(C4(C(=O)O)CC4)s3)cc2)nnn1C)c1ccccc1
InChIInChI=1S/C25H23N5O4S/c1-15(16-6-4-3-5-7-16)34-24(33)27-21-20(28-29-30(21)2)17-8-10-18(11-9-17)22-26-14-19(35-22)25(12-13-25)23(31)32/h3-11,14-15H,12-13H2,1-2H3,(H,27,33)(H,31,32)
InChIKeyCXKXEZSTIVXFDJ-UHFFFAOYSA-N
MW489.56 g/mol
LogP5.03
Rot. Bonds7

About 1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid

1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 123537552) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is 1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID123537552
Molecular FormulaC25H23N5O4S
Molecular Weight489.56 g/mol
Exact Mass489.15
IUPAC Name1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ncc(C4(C(=O)O)CC4)s3)cc2)nnn1C)c1ccccc1
InChIInChI=1S/C25H23N5O4S/c1-15(16-6-4-3-5-7-16)34-24(33)27-21-20(28-29-30(21)2)17-8-10-18(11-9-17)22-26-14-19(35-22)25(12-13-25)23(31)32/h3-11,14-15H,12-13H2,1-2H3,(H,27,33)(H,31,32)
InChIKeyCXKXEZSTIVXFDJ-UHFFFAOYSA-N
XLogP5.03
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]cyclopropane-1-carboxylic acid
CID 123639014
[(1R)-1-phenylethyl] N-[5-[4-[5-[1-(hydroxymethyl)cyclopropyl]thiophen-2-yl]phenyl]-3-methyltriazol-4-yl]carbamate
CID 144672141
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
CID 71266457
[(1R)-1-phenylethyl] N-[5-(4-chlorophenyl)-3-methyltriazol-4-yl]carbamate
CID 70819210
1-[2-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90299126
1-[4-[4-[1-methyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71455704
1-[3-chloro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298746
1-[5-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]-1-benzofuran-3-yl]cyclopropane-1-carboxylic acid
CID 90299017
1-[3-methoxy-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298244
1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]ethynyl]thieno[2,3-b]thiophen-5-yl]cyclopropane-1-carboxylic acid
CID 89448720
1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298836
1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266635

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid (CID 123537552) is 1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(-c2ccc(-c3ncc(C4(C(=O)O)CC4)s3)cc2)nnn1C)c1ccccc1.
What is the InChIKey of 1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is CXKXEZSTIVXFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S/c1-15(16-6-4-3-5-7-16)34-24(33)27-21-20(28-29-30(21)2)17-8-10-18(11-9-17)22-26-14-19(35-22)25(12-13-25)23(31)32/h3-11,14-15H,12-13H2,1-2H3,(H,27,33)(H,31,32).
What are the key properties of 1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid?
1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 489.56 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)triazol-4-yl]phenyl]-1,3-thiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123537552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).