2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide

C15H21N5O2S — CID 18292665

IUPAC2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)NC(C)C)n2N)cc1
InChIInChI=1S/C15H21N5O2S/c1-9(2)17-14(21)10(3)23-15-19-18-13(20(15)16)11-5-7-12(22-4)8-6-11/h5-10H,16H2,1-4H3,(H,17,21)
InChIKeyNEUFIGPLYBGDER-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.67
Rot. Bonds6

About 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide (PubChem CID 18292665) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
PubChem CID18292665
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)NC(C)C)n2N)cc1
InChIInChI=1S/C15H21N5O2S/c1-9(2)17-14(21)10(3)23-15-19-18-13(20(15)16)11-5-7-12(22-4)8-6-11/h5-10H,16H2,1-4H3,(H,17,21)
InChIKeyNEUFIGPLYBGDER-UHFFFAOYSA-N
XLogP1.67
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 18278487
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7907279
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456065
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7879523
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7879548
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78764937
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7879532
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7879593
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylcarbamoyl)propanamide
CID 7907283
(2R)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9456132
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 42902503
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11918134

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide (CID 18292665) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide is COc1ccc(-c2nnc(SC(C)C(=O)NC(C)C)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The InChIKey is NEUFIGPLYBGDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-9(2)17-14(21)10(3)23-15-19-18-13(20(15)16)11-5-7-12(22-4)8-6-11/h5-10H,16H2,1-4H3,(H,17,21).
What are the key properties of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide has a molecular weight of 335.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 18292665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).