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

C16H13BrClN5S — CID 28985211

IUPACN-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESClc1ccccc1CSc1n[nH]c(N/N=C\c2cccc(Br)c2)n1
InChIInChI=1S/C16H13BrClN5S/c17-13-6-3-4-11(8-13)9-19-21-15-20-16(23-22-15)24-10-12-5-1-2-7-14(12)18/h1-9H,10H2,(H2,20,21,22,23)/b19-9-
InChIKeyFFAFTALFMRRWQD-OCKHKDLRSA-N
MW422.74 g/mol
LogP4.96
Rot. Bonds6

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

N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 28985211) has the molecular formula C16H13BrClN5S and a molecular weight of 422.74 g/mol. Its IUPAC name is N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID28985211
Molecular FormulaC16H13BrClN5S
Molecular Weight422.74 g/mol
Exact Mass420.98
IUPAC NameN-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESClc1ccccc1CSc1n[nH]c(N/N=C\c2cccc(Br)c2)n1
InChIInChI=1S/C16H13BrClN5S/c17-13-6-3-4-11(8-13)9-19-21-15-20-16(23-22-15)24-10-12-5-1-2-7-14(12)18/h1-9H,10H2,(H2,20,21,22,23)/b19-9-
InChIKeyFFAFTALFMRRWQD-OCKHKDLRSA-N
XLogP4.96
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.74
LogP ≤ 54.96
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)-(3-bromophenyl)methylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927125
3-[(2-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 7939405
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
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
N-[(Z)-benzylideneamino]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 7927128
N-[(E)-(3-bromophenyl)methylideneamino]-2-chloroaniline
CID 19655713
3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 7939279
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 17369066
2-[(E)-[(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 135745893
2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-4-phenyl-1H-pyrimidin-6-one
CID 136733007

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 28985211) is N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Clc1ccccc1CSc1n[nH]c(N/N=C\c2cccc(Br)c2)n1.
What is the InChIKey of N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is FFAFTALFMRRWQD-OCKHKDLRSA-N. The full InChI is InChI=1S/C16H13BrClN5S/c17-13-6-3-4-11(8-13)9-19-21-15-20-16(23-22-15)24-10-12-5-1-2-7-14(12)18/h1-9H,10H2,(H2,20,21,22,23)/b19-9-.
What are the key properties of N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-[(Z)-(3-bromophenyl)methylideneamino]-3-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 422.74 g/mol, XLogP of 4.96, 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-[(2-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 28985211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).