(3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone

C10H17N5OS — CID 114237048

IUPAC(3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone
SMILESCSC1CCCN(C(=O)c2nc(N)n[nH]2)CC1
InChIInChI=1S/C10H17N5OS/c1-17-7-3-2-5-15(6-4-7)9(16)8-12-10(11)14-13-8/h7H,2-6H2,1H3,(H3,11,12,13,14)
InChIKeyXPQUJKVTTHGNPG-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.74
Rot. Bonds2

About (3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone

(3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone (PubChem CID 114237048) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is (3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone
PubChem CID114237048
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name(3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone
SMILESCSC1CCCN(C(=O)c2nc(N)n[nH]2)CC1
InChIInChI=1S/C10H17N5OS/c1-17-7-3-2-5-15(6-4-7)9(16)8-12-10(11)14-13-8/h7H,2-6H2,1H3,(H3,11,12,13,14)
InChIKeyXPQUJKVTTHGNPG-UHFFFAOYSA-N
XLogP0.74
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-amino-1H-1,2,4-triazol-5-yl)-pyrrolidin-1-ylmethanone;ethane
CID 144535044
(3-amino-1H-1,2,4-triazol-5-yl)-(azocan-1-yl)methanone
CID 62807162
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
CID 62793007
1-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 55114953
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-N-ethylpiperidine-4-carboxamide
CID 62794182
2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823045
2-[4-(3-amino-1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 62794359
(3,5-dimethyl-1H-pyrazol-4-yl)-(4-methylsulfanylpiperidin-1-yl)methanone
CID 114238132
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 62793518
(2R)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-2-carboxylic acid
CID 79034625
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)piperidine-2-carboxamide
CID 62806690
(3-amino-1H-1,2,4-triazol-5-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 62806655

Frequently Asked Questions

What is the IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone?
The IUPAC name of (3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone (CID 114237048) is (3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone.
What is the SMILES notation for (3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone?
The canonical SMILES for (3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone is CSC1CCCN(C(=O)c2nc(N)n[nH]2)CC1.
What is the InChIKey of (3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone?
The InChIKey is XPQUJKVTTHGNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-17-7-3-2-5-15(6-4-7)9(16)8-12-10(11)14-13-8/h7H,2-6H2,1H3,(H3,11,12,13,14).
What are the key properties of (3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone?
(3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone has a molecular weight of 255.35 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1H-1,2,4-triazol-5-yl)-(4-methylsulfanylazepan-1-yl)methanone is sourced from PubChem (CID 114237048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).