2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide

C16H24N6O — CID 164634112

IUPAC2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide
SMILESCc1cc(C)n(CC(=O)N(C)[C@H]2CCc3nnc(C)n3CC2)n1
InChIInChI=1S/C16H24N6O/c1-11-9-12(2)22(19-11)10-16(23)20(4)14-5-6-15-18-17-13(3)21(15)8-7-14/h9,14H,5-8,10H2,1-4H3/t14-/m0/s1
InChIKeyFJVLZKVRBSQXOY-AWEZNQCLSA-N
MW316.41 g/mol
LogP1.26
Rot. Bonds3

About 2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide

2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide (PubChem CID 164634112) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide
PubChem CID164634112
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide
SMILESCc1cc(C)n(CC(=O)N(C)[C@H]2CCc3nnc(C)n3CC2)n1
InChIInChI=1S/C16H24N6O/c1-11-9-12(2)22(19-11)10-16(23)20(4)14-5-6-15-18-17-13(3)21(15)8-7-14/h9,14H,5-8,10H2,1-4H3/t14-/m0/s1
InChIKeyFJVLZKVRBSQXOY-AWEZNQCLSA-N
XLogP1.26
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide (CID 164634112) is 2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide is Cc1cc(C)n(CC(=O)N(C)[C@H]2CCc3nnc(C)n3CC2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide?
The InChIKey is FJVLZKVRBSQXOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N6O/c1-11-9-12(2)22(19-11)10-16(23)20(4)14-5-6-15-18-17-13(3)21(15)8-7-14/h9,14H,5-8,10H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide?
2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide has a molecular weight of 316.41 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(7S)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]acetamide is sourced from PubChem (CID 164634112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).