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

C30H25N7OS — CID 17337700

IUPACN-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESO=C(CCSc1nnc(-n2nnc3ccccc32)n1-c1ccccc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25N7OS/c38-27(31-28(22-12-4-1-5-13-22)23-14-6-2-7-15-23)20-21-39-30-34-33-29(36(30)24-16-8-3-9-17-24)37-26-19-11-10-18-25(26)32-35-37/h1-19,28H,20-21H2,(H,31,38)
InChIKeyUGCMCPRLKPIXGU-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.39
Rot. Bonds9

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

N-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 17337700) has the molecular formula C30H25N7OS and a molecular weight of 531.65 g/mol. Its IUPAC name is N-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID17337700
Molecular FormulaC30H25N7OS
Molecular Weight531.65 g/mol
Exact Mass531.18
IUPAC NameN-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESO=C(CCSc1nnc(-n2nnc3ccccc32)n1-c1ccccc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H25N7OS/c38-27(31-28(22-12-4-1-5-13-22)23-14-6-2-7-15-23)20-21-39-30-34-33-29(36(30)24-16-8-3-9-17-24)37-26-19-11-10-18-25(26)32-35-37/h1-19,28H,20-21H2,(H,31,38)
InChIKeyUGCMCPRLKPIXGU-UHFFFAOYSA-N
XLogP5.39
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-bromophenyl)propanamide
CID 17337679
3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 17337681
2-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 17337645
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide
CID 2202664
N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3281126
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160
N-carbamoyl-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51300788
N-benzhydryl-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1040318
3-(1-methyltetrazol-5-yl)sulfanyl-N-[phenyl(thiophen-2-yl)methyl]propanamide
CID 42930160
N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744042
N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734646
3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 2978633

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 17337700) is N-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is O=C(CCSc1nnc(-n2nnc3ccccc32)n1-c1ccccc1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UGCMCPRLKPIXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N7OS/c38-27(31-28(22-12-4-1-5-13-22)23-14-6-2-7-15-23)20-21-39-30-34-33-29(36(30)24-16-8-3-9-17-24)37-26-19-11-10-18-25(26)32-35-37/h1-19,28H,20-21H2,(H,31,38).
What are the key properties of N-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 531.65 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-3-[[5-(benzotriazol-1-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 17337700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).