3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide

C18H19N5OS — CID 139360840

IUPAC3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(N)c2)c1
InChIInChI=1S/C18H19N5OS/c1-12(25-18-22-20-11-23(18)2)13-5-4-8-16(10-13)21-17(24)14-6-3-7-15(19)9-14/h3-12H,19H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyVYNRGDGJNXXBHU-LBPRGKRZSA-N
MW353.45 g/mol
LogP3.50
Rot. Bonds5

About 3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide

3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide (PubChem CID 139360840) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide.

Molecular Properties

Compound Name3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
PubChem CID139360840
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide
SMILESC[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(N)c2)c1
InChIInChI=1S/C18H19N5OS/c1-12(25-18-22-20-11-23(18)2)13-5-4-8-16(10-13)21-17(24)14-6-3-7-15(19)9-14/h3-12H,19H2,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyVYNRGDGJNXXBHU-LBPRGKRZSA-N
XLogP3.50
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 4842920
N-(4-methylphenyl)-4-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}benzamide
CID 851613
N-(2-fluorophenyl)-4-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}benzamide
CID 977269
4-[[2-[(4-Phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 2097090
N-(3-methylphenyl)-5-oxo-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3]thiazine-7-carboxamide
CID 2936650
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3658453
2-(1-methyltetrazol-5-yl)sulfanyl-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4556880
N-(3-acetylphenyl)-2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)acetamide
CID 2233375
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 2515202
N-(2,5-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2872072
N-cyclopropyl-2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 8988351

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The IUPAC name of 3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide (CID 139360840) is 3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide.
What is the SMILES notation for 3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The canonical SMILES for 3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(N)c2)c1.
What is the InChIKey of 3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
The InChIKey is VYNRGDGJNXXBHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-12(25-18-22-20-11-23(18)2)13-5-4-8-16(10-13)21-17(24)14-6-3-7-15(19)9-14/h3-12H,19H2,1-2H3,(H,21,24)/t12-/m0/s1.
What are the key properties of 3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide?
3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide has a molecular weight of 353.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]benzamide is sourced from PubChem (CID 139360840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).