2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone

C13H24N6OS — CID 56704439

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(C)CN1CCCN(C(=O)CSc2n[nH]c(N)n2)CC1
InChIInChI=1S/C13H24N6OS/c1-10(2)8-18-4-3-5-19(7-6-18)11(20)9-21-13-15-12(14)16-17-13/h10H,3-9H2,1-2H3,(H3,14,15,16,17)
InChIKeyCIBQDPFEITWBAP-UHFFFAOYSA-N
MW312.44 g/mol
LogP0.67
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 56704439) has the molecular formula C13H24N6OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone
PubChem CID56704439
Molecular FormulaC13H24N6OS
Molecular Weight312.44 g/mol
Exact Mass312.17
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(C)CN1CCCN(C(=O)CSc2n[nH]c(N)n2)CC1
InChIInChI=1S/C13H24N6OS/c1-10(2)8-18-4-3-5-19(7-6-18)11(20)9-21-13-15-12(14)16-17-13/h10H,3-9H2,1-2H3,(H3,14,15,16,17)
InChIKeyCIBQDPFEITWBAP-UHFFFAOYSA-N
XLogP0.67
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diisobutyl-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 1282457
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(azepan-1-yl)ethanone
CID 757552
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2693146
2-((5-Amino-4h-1,2,4-triazol-3-yl)thio)-N-isopentylacetamide
CID 4809876
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 4811644
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7704487
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7704489
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 7704530
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(cyclopropylmethyl)-N-propylacetamide
CID 7704540
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 7704542
1-(4-acetylpiperazin-1-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8010319
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 8010363

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone (CID 56704439) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone is CC(C)CN1CCCN(C(=O)CSc2n[nH]c(N)n2)CC1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is CIBQDPFEITWBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6OS/c1-10(2)8-18-4-3-5-19(7-6-18)11(20)9-21-13-15-12(14)16-17-13/h10H,3-9H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 312.44 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-methylpropyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 56704439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).