5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide

C16H25N7O — CID 56703491

IUPAC5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide
SMILESCc1[nH]cnc1C(=O)NC(CC(C)C)c1nnc2n1CCNCC2
InChIInChI=1S/C16H25N7O/c1-10(2)8-12(20-16(24)14-11(3)18-9-19-14)15-22-21-13-4-5-17-6-7-23(13)15/h9-10,12,17H,4-8H2,1-3H3,(H,18,19)(H,20,24)
InChIKeyHIVJNLXVTBUJGT-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.97
Rot. Bonds5

About 5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide

5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide (PubChem CID 56703491) has the molecular formula C16H25N7O and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide
PubChem CID56703491
Molecular FormulaC16H25N7O
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide
SMILESCc1[nH]cnc1C(=O)NC(CC(C)C)c1nnc2n1CCNCC2
InChIInChI=1S/C16H25N7O/c1-10(2)8-12(20-16(24)14-11(3)18-9-19-14)15-22-21-13-4-5-17-6-7-23(13)15/h9-10,12,17H,4-8H2,1-3H3,(H,18,19)(H,20,24)
InChIKeyHIVJNLXVTBUJGT-UHFFFAOYSA-N
XLogP0.97
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide (CID 56703491) is 5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide is Cc1[nH]cnc1C(=O)NC(CC(C)C)c1nnc2n1CCNCC2.
What is the InChIKey of 5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide?
The InChIKey is HIVJNLXVTBUJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O/c1-10(2)8-12(20-16(24)14-11(3)18-9-19-14)15-22-21-13-4-5-17-6-7-23(13)15/h9-10,12,17H,4-8H2,1-3H3,(H,18,19)(H,20,24).
What are the key properties of 5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide?
5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-imidazole-4-carboxamide is sourced from PubChem (CID 56703491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).