[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid

C15H15ClN6O3 — CID 174218168

IUPAC[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
SMILESCn1nnc(-c2ccc(C(=O)NC34CC(Cl)(C3)C4)cn2)c1NC(=O)O
InChIInChI=1S/C15H15ClN6O3/c1-22-11(18-13(24)25)10(20-21-22)9-3-2-8(4-17-9)12(23)19-15-5-14(16,6-15)7-15/h2-4,18H,5-7H2,1H3,(H,19,23)(H,24,25)
InChIKeyPVKWNWGZPRSZGP-UHFFFAOYSA-N
MW362.78 g/mol
LogP1.61
Rot. Bonds4

About [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid

[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid (PubChem CID 174218168) has the molecular formula C15H15ClN6O3 and a molecular weight of 362.78 g/mol. Its IUPAC name is [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
PubChem CID174218168
Molecular FormulaC15H15ClN6O3
Molecular Weight362.78 g/mol
Exact Mass362.09
IUPAC Name[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
SMILESCn1nnc(-c2ccc(C(=O)NC34CC(Cl)(C3)C4)cn2)c1NC(=O)O
InChIInChI=1S/C15H15ClN6O3/c1-22-11(18-13(24)25)10(20-21-22)9-3-2-8(4-17-9)12(23)19-15-5-14(16,6-15)7-15/h2-4,18H,5-7H2,1H3,(H,19,23)(H,24,25)
InChIKeyPVKWNWGZPRSZGP-UHFFFAOYSA-N
XLogP1.61
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.78
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
CID 174218201
[(1R)-1-(2-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 166130430
[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] N-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 166130425
[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
CID 174218192
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]pyridine-3-carboxylic acid
CID 174227827
ethyl N-[5-(5-amino-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;hydrochloride
CID 175905968
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-(3-methylbut-3-enylcarbamoyl)-2-pyridinyl]triazol-4-yl]carbamate
CID 167273006
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(6-cyanopyridine-3-carbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377530
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-4-fluoro-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(3-cyano-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-(trifluoromethyl)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]acetate
CID 167542432
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 162377937
trans-(1S,3S)-3-[[6-[5-(1-cyclopropylethoxycarbonylamino)-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146574445
trans-(1S,3S)-3-[[6-[5-[[(1R)-1-cyclopropylethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719154

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid?
The IUPAC name of [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid (CID 174218168) is [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid.
What is the SMILES notation for [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid?
The canonical SMILES for [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid is Cn1nnc(-c2ccc(C(=O)NC34CC(Cl)(C3)C4)cn2)c1NC(=O)O.
What is the InChIKey of [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid?
The InChIKey is PVKWNWGZPRSZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN6O3/c1-22-11(18-13(24)25)10(20-21-22)9-3-2-8(4-17-9)12(23)19-15-5-14(16,6-15)7-15/h2-4,18H,5-7H2,1H3,(H,19,23)(H,24,25).
What are the key properties of [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid?
[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid has a molecular weight of 362.78 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid is sourced from PubChem (CID 174218168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).