N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C27H29N7OS — CID 3250025

IUPACN-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(C=NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29N7OS/c1-4-33(5-2)23-12-8-21(9-13-23)18-29-30-25(35)19-36-27-32-31-26(22-14-16-28-17-15-22)34(27)24-10-6-20(3)7-11-24/h6-18H,4-5,19H2,1-3H3,(H,30,35)
InChIKeyGGAVIVUYOBZTTO-UHFFFAOYSA-N
MW499.64 g/mol
LogP4.73
Rot. Bonds10

About N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3250025) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3250025
Molecular FormulaC27H29N7OS
Molecular Weight499.64 g/mol
Exact Mass499.22
IUPAC NameN-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCN(CC)c1ccc(C=NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H29N7OS/c1-4-33(5-2)23-12-8-21(9-13-23)18-29-30-25(35)19-36-27-32-31-26(22-14-16-28-17-15-22)34(27)24-10-6-20(3)7-11-24/h6-18H,4-5,19H2,1-3H3,(H,30,35)
InChIKeyGGAVIVUYOBZTTO-UHFFFAOYSA-N
XLogP4.73
TPSA88.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1418144
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135810964
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-phenylphenyl)methylideneamino]acetamide
CID 4501463
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865482
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1051340
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 4510288
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6866183
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1364352
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6886541
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6862959
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 5178573
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865218

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3250025) is N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)c1ccc(C=NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is GGAVIVUYOBZTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-4-33(5-2)23-12-8-21(9-13-23)18-29-30-25(35)19-36-27-32-31-26(22-14-16-28-17-15-22)34(27)24-10-6-20(3)7-11-24/h6-18H,4-5,19H2,1-3H3,(H,30,35).
What are the key properties of N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 499.64 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]methylideneamino]-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3250025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).