4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

C17H21N5O3 — CID 122002728

IUPAC4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1cccc(-n2cncn2)c1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H21N5O3/c23-16(24)13-4-6-14(7-5-13)21-17(25)19-9-12-2-1-3-15(8-12)22-11-18-10-20-22/h1-3,8,10-11,13-14H,4-7,9H2,(H,23,24)(H2,19,21,25)
InChIKeyYRCFFIZYGANZLX-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.71
Rot. Bonds5

About 4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid

4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122002728) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122002728
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1cccc(-n2cncn2)c1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H21N5O3/c23-16(24)13-4-6-14(7-5-13)21-17(25)19-9-12-2-1-3-15(8-12)22-11-18-10-20-22/h1-3,8,10-11,13-14H,4-7,9H2,(H,23,24)(H2,19,21,25)
InChIKeyYRCFFIZYGANZLX-UHFFFAOYSA-N
XLogP1.71
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 98873454
1-[(1R,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 95936437
(2S)-2-(azepan-1-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 124606786
2-(4-cyclopropylphenyl)-2-hydroxy-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 166259540
(3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002730
cis-(1R,3S)-3-(pyridin-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106324252
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]morpholine-2-carboxamide;hydrochloride
CID 119781726
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 167864379
2-(6-methyl-3-pyridinyl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167895237
2-thiomorpholin-3-yl-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide;hydrochloride
CID 119939028

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 122002728) is 4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCc1cccc(-n2cncn2)c1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YRCFFIZYGANZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c23-16(24)13-4-6-14(7-5-13)21-17(25)19-9-12-2-1-3-15(8-12)22-11-18-10-20-22/h1-3,8,10-11,13-14H,4-7,9H2,(H,23,24)(H2,19,21,25).
What are the key properties of 4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid?
4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122002728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).