2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

C19H20N6O2S — CID 7595701

IUPAC2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CSc1nncn1N)c1ccccc1
InChIInChI=1S/C19H20N6O2S/c1-13(14-7-3-2-4-8-14)22-18(27)15-9-5-6-10-16(15)23-17(26)11-28-19-24-21-12-25(19)20/h2-10,12-13H,11,20H2,1H3,(H,22,27)(H,23,26)/t13-/m0/s1
InChIKeyBULDEXDBONBLRE-ZDUSSCGKSA-N
MW396.48 g/mol
LogP2.21
Rot. Bonds7

About 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide

2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 7595701) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID7595701
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1NC(=O)CSc1nncn1N)c1ccccc1
InChIInChI=1S/C19H20N6O2S/c1-13(14-7-3-2-4-8-14)22-18(27)15-9-5-6-10-16(15)23-17(26)11-28-19-24-21-12-25(19)20/h2-10,12-13H,11,20H2,1H3,(H,22,27)(H,23,26)/t13-/m0/s1
InChIKeyBULDEXDBONBLRE-ZDUSSCGKSA-N
XLogP2.21
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide with MolForge

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Related Compounds

N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7352452
2-[[2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 41094243
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 3898863
propyl 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730927
2-[[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41425550
2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 112784936
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 7978076
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 859356
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7978073
2-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-(1-phenylethyl)benzamide
CID 4880546
2-[[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41048500
2-[(2-phenylacetyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1210513

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide (CID 7595701) is 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nncn1N)c1ccccc1.
What is the InChIKey of 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is BULDEXDBONBLRE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-13(14-7-3-2-4-8-14)22-18(27)15-9-5-6-10-16(15)23-17(26)11-28-19-24-21-12-25(19)20/h2-10,12-13H,11,20H2,1H3,(H,22,27)(H,23,26)/t13-/m0/s1.
What are the key properties of 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide?
2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 396.48 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 7595701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).