N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide

C18H23ClN6O — CID 125160828

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
SMILESC[C@@H]1CCCCN1C1CN(C(=O)Nc2cc(Cl)ccc2-n2cncn2)C1
InChIInChI=1S/C18H23ClN6O/c1-13-4-2-3-7-24(13)15-9-23(10-15)18(26)22-16-8-14(19)5-6-17(16)25-12-20-11-21-25/h5-6,8,11-13,15H,2-4,7,9-10H2,1H3,(H,22,26)/t13-/m1/s1
InChIKeyMTYJKIHXKGTDSQ-CYBMUJFWSA-N
MW374.88 g/mol
LogP3.01
Rot. Bonds3

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide (PubChem CID 125160828) has the molecular formula C18H23ClN6O and a molecular weight of 374.88 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
PubChem CID125160828
Molecular FormulaC18H23ClN6O
Molecular Weight374.88 g/mol
Exact Mass374.16
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
SMILESC[C@@H]1CCCCN1C1CN(C(=O)Nc2cc(Cl)ccc2-n2cncn2)C1
InChIInChI=1S/C18H23ClN6O/c1-13-4-2-3-7-24(13)15-9-23(10-15)18(26)22-16-8-14(19)5-6-17(16)25-12-20-11-21-25/h5-6,8,11-13,15H,2-4,7,9-10H2,1H3,(H,22,26)/t13-/m1/s1
InChIKeyMTYJKIHXKGTDSQ-CYBMUJFWSA-N
XLogP3.01
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide
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N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 9116505
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CID 81119792
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
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CID 8686385
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CID 18090216
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 78828711
3-[(2S)-2-methylpiperidin-1-yl]-N-(2-methyl-3-pyrrolidin-1-ylphenyl)azetidine-1-carboxamide
CID 125166113
5-chloro-N-(2,6-dimethylcyclohexyl)-2-(1,2,4-triazol-1-yl)aniline
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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide (CID 125160828) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide is C[C@@H]1CCCCN1C1CN(C(=O)Nc2cc(Cl)ccc2-n2cncn2)C1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide?
The InChIKey is MTYJKIHXKGTDSQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23ClN6O/c1-13-4-2-3-7-24(13)15-9-23(10-15)18(26)22-16-8-14(19)5-6-17(16)25-12-20-11-21-25/h5-6,8,11-13,15H,2-4,7,9-10H2,1H3,(H,22,26)/t13-/m1/s1.
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide has a molecular weight of 374.88 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-2-methylpiperidin-1-yl]azetidine-1-carboxamide is sourced from PubChem (CID 125160828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).