(3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C16H19N7O — CID 129491275

IUPAC(3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc([C@@H]2CCCCN2C(=O)c2ccc3nnn(C)c3c2)n[nH]1
InChIInChI=1S/C16H19N7O/c1-10-17-15(20-18-10)13-5-3-4-8-23(13)16(24)11-6-7-12-14(9-11)22(2)21-19-12/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,18,20)/t13-/m0/s1
InChIKeyBDMWSZDGUBGUFB-ZDUSSCGKSA-N
MW325.38 g/mol
LogP1.76
Rot. Bonds2

About (3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 129491275) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is (3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID129491275
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name(3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc([C@@H]2CCCCN2C(=O)c2ccc3nnn(C)c3c2)n[nH]1
InChIInChI=1S/C16H19N7O/c1-10-17-15(20-18-10)13-5-3-4-8-23(13)16(24)11-6-7-12-14(9-11)22(2)21-19-12/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,18,20)/t13-/m0/s1
InChIKeyBDMWSZDGUBGUFB-ZDUSSCGKSA-N
XLogP1.76
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 86806177
(3-methylphenyl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 110194764
1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491284
(6-methyl-3-pyridinyl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491309
[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
CID 128969712
1-methyl-6-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydroquinolin-2-one
CID 138009146
(1-methyl-5-propan-2-ylpyrazol-3-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 128969748
(5-methyl-1,2-oxazol-3-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491287
(4,5-dichloro-1-methylpyrrol-2-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 128969682
(1-methylindazol-3-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 87052010
(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491318
[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(1,6-naphthyridin-4-yl)methanone
CID 129492185

Frequently Asked Questions

What is the IUPAC name of (3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 129491275) is (3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc([C@@H]2CCCCN2C(=O)c2ccc3nnn(C)c3c2)n[nH]1.
What is the InChIKey of (3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is BDMWSZDGUBGUFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N7O/c1-10-17-15(20-18-10)13-5-3-4-8-23(13)16(24)11-6-7-12-14(9-11)22(2)21-19-12/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,18,20)/t13-/m0/s1.
What are the key properties of (3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 325.38 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylbenzotriazol-5-yl)-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 129491275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).