2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone

C15H27N5O — CID 95775832

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone
SMILESCc1nnc(CN(C)CC(=O)N2CCC[C@@H](C)CC2)n1C
InChIInChI=1S/C15H27N5O/c1-12-6-5-8-20(9-7-12)15(21)11-18(3)10-14-17-16-13(2)19(14)4/h12H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyMQIPOPJXXDASPC-GFCCVEGCSA-N
MW293.41 g/mol
LogP1.20
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone (PubChem CID 95775832) has the molecular formula C15H27N5O and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone
PubChem CID95775832
Molecular FormulaC15H27N5O
Molecular Weight293.41 g/mol
Exact Mass293.22
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone
SMILESCc1nnc(CN(C)CC(=O)N2CCC[C@@H](C)CC2)n1C
InChIInChI=1S/C15H27N5O/c1-12-6-5-8-20(9-7-12)15(21)11-18(3)10-14-17-16-13(2)19(14)4/h12H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyMQIPOPJXXDASPC-GFCCVEGCSA-N
XLogP1.20
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone (CID 95775832) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone is Cc1nnc(CN(C)CC(=O)N2CCC[C@@H](C)CC2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone?
The InChIKey is MQIPOPJXXDASPC-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H27N5O/c1-12-6-5-8-20(9-7-12)15(21)11-18(3)10-14-17-16-13(2)19(14)4/h12H,5-11H2,1-4H3/t12-/m1/s1.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone has a molecular weight of 293.41 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone is sourced from PubChem (CID 95775832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).