2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide

C26H25N5O2S — CID 42992113

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide
SMILESCC(C)Oc1ccccc1/C=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C26H25N5O2S/c1-19(2)33-23-16-10-9-13-21(23)17-27-28-24(32)18-34-26-30-29-25(20-11-5-3-6-12-20)31(26)22-14-7-4-8-15-22/h3-17,19H,18H2,1-2H3,(H,28,32)/b27-17+
InChIKeyYQTHVDYZSACXFH-WPWMEQJKSA-N
MW471.59 g/mol
LogP4.96
Rot. Bonds9

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide (PubChem CID 42992113) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide
PubChem CID42992113
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide
SMILESCC(C)Oc1ccccc1/C=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C26H25N5O2S/c1-19(2)33-23-16-10-9-13-21(23)17-27-28-24(32)18-34-26-30-29-25(20-11-5-3-6-12-20)31(26)22-14-7-4-8-15-22/h3-17,19H,18H2,1-2H3,(H,28,32)/b27-17+
InChIKeyYQTHVDYZSACXFH-WPWMEQJKSA-N
XLogP4.96
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6882665
N-[(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1389600
2-[2-[(Z)-[[2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6140676
2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6886512
N-[(Z)-benzylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5440450
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642372
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642370
2-[2-[[[2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 4509929
6-[[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
CID 2222731
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135642413
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 4509935
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 135411467

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide (CID 42992113) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide is CC(C)Oc1ccccc1/C=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide?
The InChIKey is YQTHVDYZSACXFH-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-19(2)33-23-16-10-9-13-21(23)17-27-28-24(32)18-34-26-30-29-25(20-11-5-3-6-12-20)31(26)22-14-7-4-8-15-22/h3-17,19H,18H2,1-2H3,(H,28,32)/b27-17+.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide has a molecular weight of 471.59 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 42992113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).