4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide

C20H20ClN5O2S — CID 56583064

IUPAC4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
SMILESCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C20H20ClN5O2S/c1-12(2)24-19(28)16-8-7-15(21)9-17(16)25-18(27)14-5-3-13(4-6-14)10-29-20-22-11-23-26-20/h3-9,11-12H,10H2,1-2H3,(H,24,28)(H,25,27)(H,22,23,26)
InChIKeyBNIKBKDEXUTTGL-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.14
Rot. Bonds7

About 4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide

4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide (PubChem CID 56583064) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
PubChem CID56583064
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide
SMILESCC(C)NC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C20H20ClN5O2S/c1-12(2)24-19(28)16-8-7-15(21)9-17(16)25-18(27)14-5-3-13(4-6-14)10-29-20-22-11-23-26-20/h3-9,11-12H,10H2,1-2H3,(H,24,28)(H,25,27)(H,22,23,26)
InChIKeyBNIKBKDEXUTTGL-UHFFFAOYSA-N
XLogP4.14
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide with MolForge

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Related Compounds

N-(2-fluoro-5-methylphenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78769430
4-chloro-2-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
CID 24662064
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 112764223
N-quinolin-2-yl-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9360079
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 2478840
3-chloro-4-methoxy-N-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]benzamide
CID 17220582
(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 119363142
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 92814322
N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 56585656
4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 56583093
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
N-(2,3-dihydro-1H-inden-5-yl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 8001804

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide?
The IUPAC name of 4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide (CID 56583064) is 4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide?
The canonical SMILES for 4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide is CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of 4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide?
The InChIKey is BNIKBKDEXUTTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-12(2)24-19(28)16-8-7-15(21)9-17(16)25-18(27)14-5-3-13(4-6-14)10-29-20-22-11-23-26-20/h3-9,11-12H,10H2,1-2H3,(H,24,28)(H,25,27)(H,22,23,26).
What are the key properties of 4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide?
4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide has a molecular weight of 429.93 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-propan-2-yl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 56583064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).