N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C13H17N5O2S — CID 62897712

IUPACN-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1c(N)cccc1NC(=O)C(C)Sc1n[nH]c(=O)n1C
InChIInChI=1S/C13H17N5O2S/c1-7-9(14)5-4-6-10(7)15-11(19)8(2)21-13-17-16-12(20)18(13)3/h4-6,8H,14H2,1-3H3,(H,15,19)(H,16,20)
InChIKeyPCKVXURIYPTSJY-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.12
Rot. Bonds4

About N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 62897712) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID62897712
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC NameN-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCc1c(N)cccc1NC(=O)C(C)Sc1n[nH]c(=O)n1C
InChIInChI=1S/C13H17N5O2S/c1-7-9(14)5-4-6-10(7)15-11(19)8(2)21-13-17-16-12(20)18(13)3/h4-6,8H,14H2,1-3H3,(H,15,19)(H,16,20)
InChIKeyPCKVXURIYPTSJY-UHFFFAOYSA-N
XLogP1.12
TPSA105.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-chlorophenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62897528
N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62882666
N-(3-amino-2-methylphenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 43188427
(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 8574211
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 8574221
N-(3-amino-2-methylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propanamide
CID 107779802
N-(3-amino-2-methylphenyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propanamide
CID 106922306
N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 115382819
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46621722
N'-hydroxy-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
CID 76976872
N-(3-chloro-2-methylphenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 46630033
N-(4-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62055173

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 62897712) is N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is Cc1c(N)cccc1NC(=O)C(C)Sc1n[nH]c(=O)n1C.
What is the InChIKey of N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is PCKVXURIYPTSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-7-9(14)5-4-6-10(7)15-11(19)8(2)21-13-17-16-12(20)18(13)3/h4-6,8H,14H2,1-3H3,(H,15,19)(H,16,20).
What are the key properties of N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 307.38 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 62897712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).