cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid

C15H16Cl2N4O2 — CID 139020965

IUPACcis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@@H]1NCc1cn(-c2cccc(Cl)c2Cl)nn1
InChIInChI=1S/C15H16Cl2N4O2/c16-11-4-2-6-13(14(11)17)21-8-9(19-20-21)7-18-12-5-1-3-10(12)15(22)23/h2,4,6,8,10,12,18H,1,3,5,7H2,(H,22,23)/t10-,12+/m1/s1
InChIKeyZJDPCDRCNUIINH-PWSUYJOCSA-N
MW355.23 g/mol
LogP2.92
Rot. Bonds5

About cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid

cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid (PubChem CID 139020965) has the molecular formula C15H16Cl2N4O2 and a molecular weight of 355.23 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid
PubChem CID139020965
Molecular FormulaC15H16Cl2N4O2
Molecular Weight355.23 g/mol
Exact Mass354.07
IUPAC Namecis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@@H]1NCc1cn(-c2cccc(Cl)c2Cl)nn1
InChIInChI=1S/C15H16Cl2N4O2/c16-11-4-2-6-13(14(11)17)21-8-9(19-20-21)7-18-12-5-1-3-10(12)15(22)23/h2,4,6,8,10,12,18H,1,3,5,7H2,(H,22,23)/t10-,12+/m1/s1
InChIKeyZJDPCDRCNUIINH-PWSUYJOCSA-N
XLogP2.92
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]propanoic acid
CID 120913278
(2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid
CID 120510624
2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]pentanoic acid
CID 120509559
N-[[1-(2,3-dichlorophenyl)triazol-4-yl]methyl]-N-methylacetamide
CID 154781376
2-[(2,3-dichlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64813494
2-[[2-(2-chlorophenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 64812051
2-amino-N-[[1-(2-bromo-3-chlorophenyl)triazol-4-yl]methyl]acetamide
CID 103481334
1-(3-chloro-2-fluorophenyl)-N-[2-(hydroxymethyl)cyclopentyl]triazole-4-carboxamide
CID 75445547
cis-(1S,2R)-2-(benzylamino)cyclohexane-1-carboxylic acid;hydrochloride
CID 131856617
2-amino-N-[[1-(3-chloro-2-methylphenyl)triazol-4-yl]methyl]acetamide
CID 114777897
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509901
1-[(1S,2S)-2-hydroxycyclohexyl]-3-[(1-phenyltriazol-4-yl)methyl]urea
CID 97055329

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid (CID 139020965) is cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@@H]1NCc1cn(-c2cccc(Cl)c2Cl)nn1.
What is the InChIKey of cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid?
The InChIKey is ZJDPCDRCNUIINH-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H16Cl2N4O2/c16-11-4-2-6-13(14(11)17)21-8-9(19-20-21)7-18-12-5-1-3-10(12)15(22)23/h2,4,6,8,10,12,18H,1,3,5,7H2,(H,22,23)/t10-,12+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid?
cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[1-(2,3-dichlorophenyl)triazol-4-yl]methylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 139020965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).