2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C17H26N6O — CID 166600476

IUPAC2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(Cc2cn(CC3CCCCC3)nn2)nc2n1CCCCC2
InChIInChI=1S/C17H26N6O/c24-17-22-10-6-2-5-9-16(22)19-23(17)13-15-12-21(20-18-15)11-14-7-3-1-4-8-14/h12,14H,1-11,13H2
InChIKeyGANSIIVGGYUSBZ-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.99
Rot. Bonds4

About 2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 166600476) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID166600476
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=c1n(Cc2cn(CC3CCCCC3)nn2)nc2n1CCCCC2
InChIInChI=1S/C17H26N6O/c24-17-22-10-6-2-5-9-16(22)19-23(17)13-15-12-21(20-18-15)11-14-7-3-1-4-8-14/h12,14H,1-11,13H2
InChIKeyGANSIIVGGYUSBZ-UHFFFAOYSA-N
XLogP1.99
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 166600476) is 2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is O=c1n(Cc2cn(CC3CCCCC3)nn2)nc2n1CCCCC2.
What is the InChIKey of 2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is GANSIIVGGYUSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c24-17-22-10-6-2-5-9-16(22)19-23(17)13-15-12-21(20-18-15)11-14-7-3-1-4-8-14/h12,14H,1-11,13H2.
What are the key properties of 2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 330.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 166600476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).