[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid

C16H17ClN6O3 — CID 174218201

IUPAC[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
SMILESCc1nc(-c2nnn(C)c2NC(=O)O)ccc1C(=O)NC12CC(Cl)(C1)C2
InChIInChI=1S/C16H17ClN6O3/c1-8-9(13(24)20-16-5-15(17,6-16)7-16)3-4-10(18-8)11-12(19-14(25)26)23(2)22-21-11/h3-4,19H,5-7H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyMVTILKYOEWGBNQ-UHFFFAOYSA-N
MW376.80 g/mol
LogP1.92
Rot. Bonds4

About [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid

[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid (PubChem CID 174218201) has the molecular formula C16H17ClN6O3 and a molecular weight of 376.80 g/mol. Its IUPAC name is [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
PubChem CID174218201
Molecular FormulaC16H17ClN6O3
Molecular Weight376.80 g/mol
Exact Mass376.11
IUPAC Name[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
SMILESCc1nc(-c2nnn(C)c2NC(=O)O)ccc1C(=O)NC12CC(Cl)(C1)C2
InChIInChI=1S/C16H17ClN6O3/c1-8-9(13(24)20-16-5-15(17,6-16)7-16)3-4-10(18-8)11-12(19-14(25)26)23(2)22-21-11/h3-4,19H,5-7H2,1-2H3,(H,20,24)(H,25,26)
InChIKeyMVTILKYOEWGBNQ-UHFFFAOYSA-N
XLogP1.92
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 51.92
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]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
CID 174218168
[5-[6-chloro-5-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid
CID 174218192
[(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
methyl 6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-2-methylpyridine-3-carboxylate
CID 166130396
[(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
trans-(1S,3S)-3-[[6-[5-(benzylcarbamoylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684587
[(1R)-1-(2-fluorophenyl)ethyl] N-[5-(5-amino-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 170081471
[(1R)-1-(3-fluorophenyl)ethyl] N-[5-[5-(cyclopropylsulfinylamino)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 170005009
trans-(1S,3S)-3-[[6-[5-(2-fluoropropoxycarbonylamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684949
3-methyl-5-[6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]triazole-4-carboxylic acid
CID 162377851
6-[5-[1-(2-chloro-3-pyridinyl)ethoxycarbonylamino]-1-methyltriazol-4-yl]-2-(trifluoromethyl)pyridine-3-carboxylic acid
CID 174227941
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[6-methyl-5-(methylsulfamoylamino)-2-pyridinyl]triazol-4-yl]carbamate
CID 156740818

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid?
The IUPAC name of [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid (CID 174218201) is [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-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]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid?
The canonical SMILES for [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid is Cc1nc(-c2nnn(C)c2NC(=O)O)ccc1C(=O)NC12CC(Cl)(C1)C2.
What is the InChIKey of [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid?
The InChIKey is MVTILKYOEWGBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O3/c1-8-9(13(24)20-16-5-15(17,6-16)7-16)3-4-10(18-8)11-12(19-14(25)26)23(2)22-21-11/h3-4,19H,5-7H2,1-2H3,(H,20,24)(H,25,26).
What are the key properties of [5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid?
[5-[5-[(3-chloro-1-bicyclo[1.1.1]pentanyl)carbamoyl]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid has a molecular weight of 376.80 g/mol, XLogP of 1.92, 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]-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamic acid is sourced from PubChem (CID 174218201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).