N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C17H16BrN5S — CID 7927125

IUPACN-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(CSc2n[nH]c(N/N=C\c3cccc(Br)c3)n2)cc1
InChIInChI=1S/C17H16BrN5S/c1-12-5-7-13(8-6-12)11-24-17-20-16(22-23-17)21-19-10-14-3-2-4-15(18)9-14/h2-10H,11H2,1H3,(H2,20,21,22,23)/b19-10-
InChIKeyFHHHJJCWIUUFNB-GRSHGNNSSA-N
MW402.32 g/mol
LogP4.61
Rot. Bonds6

About N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 7927125) has the molecular formula C17H16BrN5S and a molecular weight of 402.32 g/mol. Its IUPAC name is N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID7927125
Molecular FormulaC17H16BrN5S
Molecular Weight402.32 g/mol
Exact Mass401.03
IUPAC NameN-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(CSc2n[nH]c(N/N=C\c3cccc(Br)c3)n2)cc1
InChIInChI=1S/C17H16BrN5S/c1-12-5-7-13(8-6-12)11-24-17-20-16(22-23-17)21-19-10-14-3-2-4-15(18)9-14/h2-10H,11H2,1H3,(H2,20,21,22,23)/b19-10-
InChIKeyFHHHJJCWIUUFNB-GRSHGNNSSA-N
XLogP4.61
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7941879
N-[(Z)-benzylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927128
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 28985211
2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 28873311
3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 7939279
2-[(E)-[[3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 135745440
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(4-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 40599117
N-[(Z)-furan-2-ylmethylideneamino]-3-[(3-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7939283
3-[(2-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 7939405
2-[[5-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,3-benzothiazol-2-yl)acetamide
CID 17383166
2-[[5-[(2Z)-2-[(3-bromophenyl)methylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]acetamide
CID 29021488
4-methoxy-2-[(E)-[[3-[(4-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]hydrazinylidene]methyl]phenol
CID 135726712

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 7927125) is N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Cc1ccc(CSc2n[nH]c(N/N=C\c3cccc(Br)c3)n2)cc1.
What is the InChIKey of N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is FHHHJJCWIUUFNB-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H16BrN5S/c1-12-5-7-13(8-6-12)11-24-17-20-16(22-23-17)21-19-10-14-3-2-4-15(18)9-14/h2-10H,11H2,1H3,(H2,20,21,22,23)/b19-10-.
What are the key properties of N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 402.32 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 7927125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).