N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C16H18ClN5O — CID 176677509

IUPACN-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC1CC2CC(C1)N2C(=O)Nc1ccc(Cl)c(-n2cnnc2)c1
InChIInChI=1S/C16H18ClN5O/c1-10-4-12-7-13(5-10)22(12)16(23)20-11-2-3-14(17)15(6-11)21-8-18-19-9-21/h2-3,6,8-10,12-13H,4-5,7H2,1H3,(H,20,23)
InChIKeyKZOQBKBLUPCFBW-UHFFFAOYSA-N
MW331.81 g/mol
LogP3.33
Rot. Bonds2

About N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176677509) has the molecular formula C16H18ClN5O and a molecular weight of 331.81 g/mol. Its IUPAC name is N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID176677509
Molecular FormulaC16H18ClN5O
Molecular Weight331.81 g/mol
Exact Mass331.12
IUPAC NameN-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCC1CC2CC(C1)N2C(=O)Nc1ccc(Cl)c(-n2cnnc2)c1
InChIInChI=1S/C16H18ClN5O/c1-10-4-12-7-13(5-10)22(12)16(23)20-11-2-3-14(17)15(6-11)21-8-18-19-9-21/h2-3,6,8-10,12-13H,4-5,7H2,1H3,(H,20,23)
InChIKeyKZOQBKBLUPCFBW-UHFFFAOYSA-N
XLogP3.33
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(azetidin-1-yl)-4-chlorophenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941334
(5S)-N-[4-chloro-3-(3-hydroxycyclobutyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941188
(5S)-N-[4-chloro-3-[(1S)-2-oxocyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941268
N-[4-chloro-3-(5-fluoro-3-pyridinyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170431408
(5R)-N-[4-chloro-3-[2-(triazol-2-yl)cyclobutyl]phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941311
(3S,5S)-N-(3,4-dichlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 840585
(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940768
(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617228
N-[3-cyclobutyl-4-(trifluoromethyl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176941395
1-[(4-chloro-3-methoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103008
1-[(4-chloro-3-fluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102090
(2S,6S)-N-(3,4-dichlorophenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 726111

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176677509) is N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is CC1CC2CC(C1)N2C(=O)Nc1ccc(Cl)c(-n2cnnc2)c1.
What is the InChIKey of N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is KZOQBKBLUPCFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O/c1-10-4-12-7-13(5-10)22(12)16(23)20-11-2-3-14(17)15(6-11)21-8-18-19-9-21/h2-3,6,8-10,12-13H,4-5,7H2,1H3,(H,20,23).
What are the key properties of N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?
N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 331.81 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1,2,4-triazol-4-yl)phenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176677509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).