2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide

C16H23N5OS — CID 734979

IUPAC2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nnc(-c2ccccc2)n1N
InChIInChI=1S/C16H23N5OS/c1-3-10-20(11-4-2)14(22)12-23-16-19-18-15(21(16)17)13-8-6-5-7-9-13/h5-9H,3-4,10-12,17H2,1-2H3
InChIKeyXGNYRVOISXKYHN-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.40
Rot. Bonds8

About 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide

2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide (PubChem CID 734979) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide
PubChem CID734979
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CSc1nnc(-c2ccccc2)n1N
InChIInChI=1S/C16H23N5OS/c1-3-10-20(11-4-2)14(22)12-23-16-19-18-15(21(16)17)13-8-6-5-7-9-13/h5-9H,3-4,10-12,17H2,1-2H3
InChIKeyXGNYRVOISXKYHN-UHFFFAOYSA-N
XLogP2.40
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-Cyclopentyl-2-(4-methyl-5-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861737
2-{[5-(4-tert-butylphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 1264577
Propan-2-yl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 4270681
N,N-dimethyl-5-(methylthio)-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11425872
2-[(5-benzyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1021236
N-methyl-2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 1154379
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2469975
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2570546
(4-Benzyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 3168784
methyl {[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 3555245
N-cyclopropyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4009084
2-[[4-Cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 4881079

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide?
The IUPAC name of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide (CID 734979) is 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide.
What is the SMILES notation for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide?
The canonical SMILES for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide is CCCN(CCC)C(=O)CSc1nnc(-c2ccccc2)n1N.
What is the InChIKey of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide?
The InChIKey is XGNYRVOISXKYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-3-10-20(11-4-2)14(22)12-23-16-19-18-15(21(16)17)13-8-6-5-7-9-13/h5-9H,3-4,10-12,17H2,1-2H3.
What are the key properties of 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide?
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide has a molecular weight of 333.46 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dipropylacetamide is sourced from PubChem (CID 734979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).