cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

C17H19ClN4O3 — CID 120675762

IUPACcis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCCc1c(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C17H19ClN4O3/c1-2-14-15(16(23)19-12-7-6-10(8-12)17(24)25)20-21-22(14)13-5-3-4-11(18)9-13/h3-5,9-10,12H,2,6-8H2,1H3,(H,19,23)(H,24,25)/t10-,12+/m0/s1
InChIKeyQITUJGNLNQQRQS-CMPLNLGQSA-N
MW362.82 g/mol
LogP2.47
Rot. Bonds5

About cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120675762) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120675762
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Namecis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCCc1c(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C17H19ClN4O3/c1-2-14-15(16(23)19-12-7-6-10(8-12)17(24)25)20-21-22(14)13-5-3-4-11(18)9-13/h3-5,9-10,12H,2,6-8H2,1H3,(H,19,23)(H,24,25)/t10-,12+/m0/s1
InChIKeyQITUJGNLNQQRQS-CMPLNLGQSA-N
XLogP2.47
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-5-ethyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119424738
1-(3-chlorophenyl)-5-ethyl-N-piperidin-3-yltriazole-4-carboxamide;hydrochloride
CID 119424737
N-(4-aminocyclohexyl)-1-(3-chlorophenyl)-5-propyltriazole-4-carboxamide;hydrochloride
CID 119476108
1-(3-chlorophenyl)-N-piperidin-3-yl-5-propyltriazole-4-carboxamide
CID 119426032
1-(3-chlorophenyl)-5-ethyl-N-(2-piperidin-3-ylethyl)triazole-4-carboxamide
CID 119555457
cis-(1R,3S)-3-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677527
cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676932
1-[1-(3-chlorophenyl)-5-propyltriazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119754
1-(3-chlorophenyl)-N-cyclopropyl-5-ethylpyrazole-4-carboxamide
CID 31900860
(3S)-1-[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]pyrrolidine-3-carboxamide
CID 95179936
[1-(3-chlorophenyl)-5-ethyltriazol-4-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 119622015
cis-(1R,3S)-3-[(3-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320533

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120675762) is cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is CCc1c(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)nnn1-c1cccc(Cl)c1.
What is the InChIKey of cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is QITUJGNLNQQRQS-CMPLNLGQSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-2-14-15(16(23)19-12-7-6-10(8-12)17(24)25)20-21-22(14)13-5-3-4-11(18)9-13/h3-5,9-10,12H,2,6-8H2,1H3,(H,19,23)(H,24,25)/t10-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 362.82 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[1-(3-chlorophenyl)-5-ethyltriazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120675762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).