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

C17H26N8O — CID 70787204

IUPAC3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1nnnn1CCC(=O)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C17H26N8O/c1-13-18-21-22-25(13)12-8-16(26)23-10-6-14(7-11-23)17-20-19-15-5-3-2-4-9-24(15)17/h14H,2-12H2,1H3
InChIKeyNAJYQPTUYHHFMK-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.10
Rot. Bonds4

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

3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 70787204) has the molecular formula C17H26N8O and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID70787204
Molecular FormulaC17H26N8O
Molecular Weight358.45 g/mol
Exact Mass358.22
IUPAC Name3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
SMILESCc1nnnn1CCC(=O)N1CCC(c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C17H26N8O/c1-13-18-21-22-25(13)12-8-16(26)23-10-6-14(7-11-23)17-20-19-15-5-3-2-4-9-24(15)17/h14H,2-12H2,1H3
InChIKeyNAJYQPTUYHHFMK-UHFFFAOYSA-N
XLogP1.10
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
1-[3-[1-(Cyclohexylmethyl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110262996
3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 131895799
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 55618529
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
(1-Methylpiperidin-3-yl)-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methanone
CID 45201665
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-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 42947506
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947532
1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42951613
3-{[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 45220559

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one (CID 70787204) is 3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one is Cc1nnnn1CCC(=O)N1CCC(c2nnc3n2CCCCC3)CC1.
What is the InChIKey of 3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is NAJYQPTUYHHFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N8O/c1-13-18-21-22-25(13)12-8-16(26)23-10-6-14(7-11-23)17-20-19-15-5-3-2-4-9-24(15)17/h14H,2-12H2,1H3.
What are the key properties of 3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 358.45 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyltetrazol-1-yl)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 70787204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).