1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone

C19H30N8O — CID 72842358

IUPAC1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone
SMILESCn1c(CN2CCCCCC2)nnc1C1CCN(C(=O)Cn2ccnn2)CC1
InChIInChI=1S/C19H30N8O/c1-24-17(14-25-9-4-2-3-5-10-25)21-22-19(24)16-6-11-26(12-7-16)18(28)15-27-13-8-20-23-27/h8,13,16H,2-7,9-12,14-15H2,1H3
InChIKeySECJSNFTHHOKSQ-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.19
Rot. Bonds5

About 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone

1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone (PubChem CID 72842358) has the molecular formula C19H30N8O and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone
PubChem CID72842358
Molecular FormulaC19H30N8O
Molecular Weight386.50 g/mol
Exact Mass386.25
IUPAC Name1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone
SMILESCn1c(CN2CCCCCC2)nnc1C1CCN(C(=O)Cn2ccnn2)CC1
InChIInChI=1S/C19H30N8O/c1-24-17(14-25-9-4-2-3-5-10-25)21-22-19(24)16-6-11-26(12-7-16)18(28)15-27-13-8-20-23-27/h8,13,16H,2-7,9-12,14-15H2,1H3
InChIKeySECJSNFTHHOKSQ-UHFFFAOYSA-N
XLogP1.19
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(1-methylcyclopropyl)carbonyl]piperidine
CID 72899496
1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)piperazine
CID 42517825
N-[3-(1H-imidazol-1-yl)propyl]-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide
CID 42197612
4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4,4,4-trifluorobutanoyl)piperidine
CID 72851930
4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(4,4,4-trifluorobutanoyl)piperidine
CID 72885305
4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(3,3,3-trifluoropropanoyl)piperidine
CID 72896525
4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3,3,3-trifluoropropanoyl)piperidine
CID 72898822
4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(3,3,3-trifluoropropanoyl)piperidine
CID 72915265
2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide
CID 25274053
N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide
CID 42289435
1-[2-[2-(2-Methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]ethanone
CID 45244060
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-1-ylacetyl)piperidine
CID 70769927

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone?
The IUPAC name of 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone (CID 72842358) is 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone is Cn1c(CN2CCCCCC2)nnc1C1CCN(C(=O)Cn2ccnn2)CC1.
What is the InChIKey of 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone?
The InChIKey is SECJSNFTHHOKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8O/c1-24-17(14-25-9-4-2-3-5-10-25)21-22-19(24)16-6-11-26(12-7-16)18(28)15-27-13-8-20-23-27/h8,13,16H,2-7,9-12,14-15H2,1H3.
What are the key properties of 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone?
1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone has a molecular weight of 386.50 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(triazol-1-yl)ethanone is sourced from PubChem (CID 72842358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).