N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C32H30N4OS — CID 2944407

IUPACN-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(C(c2ccccc2)c2ccccc2)n1C)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30N4OS/c1-23(31(37)33-29(26-19-11-5-12-20-26)27-21-13-6-14-22-27)38-32-35-34-30(36(32)2)28(24-15-7-3-8-16-24)25-17-9-4-10-18-25/h3-23,28-29H,1-2H3,(H,33,37)
InChIKeySZNHYGNTSKEYNK-UHFFFAOYSA-N
MW518.69 g/mol
LogP6.38
Rot. Bonds9

About N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 2944407) has the molecular formula C32H30N4OS and a molecular weight of 518.69 g/mol. Its IUPAC name is N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID2944407
Molecular FormulaC32H30N4OS
Molecular Weight518.69 g/mol
Exact Mass518.21
IUPAC NameN-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(Sc1nnc(C(c2ccccc2)c2ccccc2)n1C)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30N4OS/c1-23(31(37)33-29(26-19-11-5-12-20-26)27-21-13-6-14-22-27)38-32-35-34-30(36(32)2)28(24-15-7-3-8-16-24)25-17-9-4-10-18-25/h3-23,28-29H,1-2H3,(H,33,37)
InChIKeySZNHYGNTSKEYNK-UHFFFAOYSA-N
XLogP6.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylpropanamide
CID 9272970
(2S)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 1286227
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]propanamide
CID 30007171
(2S)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]propanamide
CID 30007176
2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 56702198
N-benzhydryl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42975700
(2S)-2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 980219
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 78764288
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 29440459
(2S)-N-benzhydryl-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40860377
(2S)-N-benzhydryl-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40941826
(2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylpropanamide
CID 41259170

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 2944407) is N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(Sc1nnc(C(c2ccccc2)c2ccccc2)n1C)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is SZNHYGNTSKEYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4OS/c1-23(31(37)33-29(26-19-11-5-12-20-26)27-21-13-6-14-22-27)38-32-35-34-30(36(32)2)28(24-15-7-3-8-16-24)25-17-9-4-10-18-25/h3-23,28-29H,1-2H3,(H,33,37).
What are the key properties of N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 518.69 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[(5-benzhydryl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 2944407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).