1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide

C12H16N6O2 — CID 164636829

IUPAC1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide
SMILESCn1ccnc1C(=O)N[C@H]1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C12H16N6O2/c1-17-7-5-13-10(17)11(19)14-8-2-3-9-15-16-12(20)18(9)6-4-8/h5,7-8H,2-4,6H2,1H3,(H,14,19)(H,16,20)/t8-/m0/s1
InChIKeyUBZSSLPQNOLUKF-QMMMGPOBSA-N
MW276.30 g/mol
LogP-0.56
Rot. Bonds2

About 1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide

1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide (PubChem CID 164636829) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide
PubChem CID164636829
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide
SMILESCn1ccnc1C(=O)N[C@H]1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C12H16N6O2/c1-17-7-5-13-10(17)11(19)14-8-2-3-9-15-16-12(20)18(9)6-4-8/h5,7-8H,2-4,6H2,1H3,(H,14,19)(H,16,20)/t8-/m0/s1
InChIKeyUBZSSLPQNOLUKF-QMMMGPOBSA-N
XLogP-0.56
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide?
The IUPAC name of 1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide (CID 164636829) is 1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide is Cn1ccnc1C(=O)N[C@H]1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of 1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide?
The InChIKey is UBZSSLPQNOLUKF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-17-7-5-13-10(17)11(19)14-8-2-3-9-15-16-12(20)18(9)6-4-8/h5,7-8H,2-4,6H2,1H3,(H,14,19)(H,16,20)/t8-/m0/s1.
What are the key properties of 1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide?
1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide has a molecular weight of 276.30 g/mol, XLogP of -0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(7S)-3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl]imidazole-2-carboxamide is sourced from PubChem (CID 164636829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).