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

C18H27N7O — CID 131895799

IUPAC1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C18H27N7O/c26-17(6-4-9-24-14-19-13-20-24)23-11-7-15(8-12-23)18-22-21-16-5-2-1-3-10-25(16)18/h13-15H,1-12H2
InChIKeyVFJNDNNPXABEOS-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.78
Rot. Bonds5

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

1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 131895799) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID131895799
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C18H27N7O/c26-17(6-4-9-24-14-19-13-20-24)23-11-7-15(8-12-23)18-22-21-16-5-2-1-3-10-25(16)18/h13-15H,1-12H2
InChIKeyVFJNDNNPXABEOS-UHFFFAOYSA-N
XLogP1.78
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-propionylpiperidine
CID 72933217
3-methyl-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-1-one
CID 92578883
N,N-dimethyl-1-(4-methyl-5-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine
CID 70719842
4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 72865756
[1-(2,2-difluoroethyl)piperidin-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 126811242
4-(fluoromethyl)-1-[1-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}methyl)piperidin-4-yl]pyrrolidin-2-one
CID 126899843
6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl-[4-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 166251137
3-{1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 70787204
cyclopentyl-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 31403119
cyclopentyl-[(3S)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 31403121
cyclopropyl-[4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 45879661
N,N-diethyl-4-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 47031263

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 131895799) is 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCC(c2nnc3n2CCCCC3)CC1.
What is the InChIKey of 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is VFJNDNNPXABEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c26-17(6-4-9-24-14-19-13-20-24)23-11-7-15(8-12-23)18-22-21-16-5-2-1-3-10-25(16)18/h13-15H,1-12H2.
What are the key properties of 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 357.46 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 131895799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).