4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

C21H19N7S — CID 177452260

IUPAC4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)n[nH]c1=S
InChIInChI=1S/C21H19N7S/c22-28-20(25-26-21(28)29)24-23-15-16-11-13-19(14-12-16)27(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,22H2,(H,24,25)(H,26,29)/b23-15+
InChIKeyBMGTZFTZQSKFOL-HZHRSRAPSA-N
MW401.50 g/mol
LogP4.57
Rot. Bonds6

About 4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (PubChem CID 177452260) has the molecular formula C21H19N7S and a molecular weight of 401.50 g/mol. Its IUPAC name is 4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
PubChem CID177452260
Molecular FormulaC21H19N7S
Molecular Weight401.50 g/mol
Exact Mass401.14
IUPAC Name4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
SMILESNn1c(N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)n[nH]c1=S
InChIInChI=1S/C21H19N7S/c22-28-20(25-26-21(28)29)24-23-15-16-11-13-19(14-12-16)27(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,22H2,(H,24,25)(H,26,29)/b23-15+
InChIKeyBMGTZFTZQSKFOL-HZHRSRAPSA-N
XLogP4.57
TPSA87.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.57
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
CID 51529540
3-methyl-4-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9257193
2-methyl-N-[[4-(N-phenylanilino)phenyl]methylideneamino]aniline
CID 3290055
6-methyl-3-[(2Z)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135847861
3-N-[[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 4615809
4-methyl-N-[[4-(N-phenylanilino)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168616897
3-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 6165007
4-amino-3-(N-methylanilino)-1H-1,2,4-triazole-5-thione
CID 11694255
ethyl N-[[4-(N-phenylanilino)phenyl]methylideneamino]carbamate
CID 4538267
N-phenyl-4-[(E)-[(E)-[4-(N-phenylanilino)phenyl]methylidenehydrazinylidene]methyl]aniline
CID 154979781
4-[(E)-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]methyl]-N,N-bis[4-[(E)-[[4-(benzenesulfonyl)phenyl]hydrazinylidene]methyl]phenyl]aniline
CID 177485255
4-[(E)-[[4-amino-5-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]phenol
CID 135838346

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione (CID 177452260) is 4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is Nn1c(N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BMGTZFTZQSKFOL-HZHRSRAPSA-N. The full InChI is InChI=1S/C21H19N7S/c22-28-20(25-26-21(28)29)24-23-15-16-11-13-19(14-12-16)27(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H,22H2,(H,24,25)(H,26,29)/b23-15+.
What are the key properties of 4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione?
4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 401.50 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(2E)-2-[[4-(N-phenylanilino)phenyl]methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 177452260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).