2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone

C15H19N5OS — CID 9145896

IUPAC2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
SMILESNc1nnc(SCc2ccccc2)n1CC(=O)N1CCCC1
InChIInChI=1S/C15H19N5OS/c16-14-17-18-15(22-11-12-6-2-1-3-7-12)20(14)10-13(21)19-8-4-5-9-19/h1-3,6-7H,4-5,8-11H2,(H2,16,17)
InChIKeyTYRWVHRDJJNXKF-UHFFFAOYSA-N
MW317.42 g/mol
LogP1.77
Rot. Bonds5

About 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone

2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 9145896) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
PubChem CID9145896
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone
SMILESNc1nnc(SCc2ccccc2)n1CC(=O)N1CCCC1
InChIInChI=1S/C15H19N5OS/c16-14-17-18-15(22-11-12-6-2-1-3-7-12)20(14)10-13(21)19-8-4-5-9-19/h1-3,6-7H,4-5,8-11H2,(H2,16,17)
InChIKeyTYRWVHRDJJNXKF-UHFFFAOYSA-N
XLogP1.77
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

ethyl 2-benzylsulfanyl-6-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrimidine-5-carboxylate
CID 7748721
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)acetamide
CID 1180501
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
1-(4-benzylpiperazin-1-yl)-2-(2-benzylsulfanylbenzimidazol-1-yl)ethanone
CID 4046484
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 46305808
2-[[5-amino-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64573255
2-benzylsulfanyl-6-methyl-3-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one
CID 7748620
N-[(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 6489485
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1155009
ethyl 2-benzylsulfanyl-1-(2-morpholin-4-yl-2-oxoethyl)-6-oxopyrimidine-5-carboxylate
CID 7748722
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
2-(2-benzylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetamide
CID 7748698

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone (CID 9145896) is 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone is Nc1nnc(SCc2ccccc2)n1CC(=O)N1CCCC1.
What is the InChIKey of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is TYRWVHRDJJNXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c16-14-17-18-15(22-11-12-6-2-1-3-7-12)20(14)10-13(21)19-8-4-5-9-19/h1-3,6-7H,4-5,8-11H2,(H2,16,17).
What are the key properties of 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone?
2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 317.42 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 9145896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).