N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H24N6O2S — CID 136902268

IUPACN-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)N/N=C\c3c[nH]c4ccccc34)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H24N6O2S/c1-18-7-9-19(10-8-18)26-31-32-27(33(26)21-11-13-22(35-2)14-12-21)36-17-25(34)30-29-16-20-15-28-24-6-4-3-5-23(20)24/h3-16,28H,17H2,1-2H3,(H,30,34)/b29-16-
InChIKeyXSWFAFUYDHUWMW-MWLSYYOVSA-N
MW496.60 g/mol
LogP4.98
Rot. Bonds8

About N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 136902268) has the molecular formula C27H24N6O2S and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID136902268
Molecular FormulaC27H24N6O2S
Molecular Weight496.60 g/mol
Exact Mass496.17
IUPAC NameN-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-n2c(SCC(=O)N/N=C\c3c[nH]c4ccccc34)nnc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H24N6O2S/c1-18-7-9-19(10-8-18)26-31-32-27(33(26)21-11-13-22(35-2)14-12-21)36-17-25(34)30-29-16-20-15-28-24-6-4-3-5-23(20)24/h3-16,28H,17H2,1-2H3,(H,30,34)/b29-16-
InChIKeyXSWFAFUYDHUWMW-MWLSYYOVSA-N
XLogP4.98
TPSA97.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.98
H-Bond Donors ≤ 52
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

2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 1390818
N-[(E)-(2-fluorophenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6868370
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 6864465
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6284079
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6866857
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-bromophenyl)methylideneamino]acetamide
CID 6868582
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 6887748
N-[(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1389600
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642071
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6887063
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136792632
N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6882665

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 136902268) is N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-n2c(SCC(=O)N/N=C\c3c[nH]c4ccccc34)nnc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XSWFAFUYDHUWMW-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H24N6O2S/c1-18-7-9-19(10-8-18)26-31-32-27(33(26)21-11-13-22(35-2)14-12-21)36-17-25(34)30-29-16-20-15-28-24-6-4-3-5-23(20)24/h3-16,28H,17H2,1-2H3,(H,30,34)/b29-16-.
What are the key properties of N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 496.60 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1H-indol-3-ylmethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 136902268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).