1-(4-isothiocyanatophenyl)-1,2,4-triazole

C9H6N4S — CID 119082517

IUPAC1-(4-isothiocyanatophenyl)-1,2,4-triazole
SMILESS=C=Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C9H6N4S/c14-7-11-8-1-3-9(4-2-8)13-6-10-5-12-13/h1-6H
InChIKeyYJCYDDKGIYEQGB-UHFFFAOYSA-N
MW202.24 g/mol
LogP2.00
Rot. Bonds2

About 1-(4-isothiocyanatophenyl)-1,2,4-triazole

1-(4-isothiocyanatophenyl)-1,2,4-triazole (PubChem CID 119082517) has the molecular formula C9H6N4S and a molecular weight of 202.24 g/mol. Its IUPAC name is 1-(4-isothiocyanatophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-isothiocyanatophenyl)-1,2,4-triazole
PubChem CID119082517
Molecular FormulaC9H6N4S
Molecular Weight202.24 g/mol
Exact Mass202.03
IUPAC Name1-(4-isothiocyanatophenyl)-1,2,4-triazole
SMILESS=C=Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C9H6N4S/c14-7-11-8-1-3-9(4-2-8)13-6-10-5-12-13/h1-6H
InChIKeyYJCYDDKGIYEQGB-UHFFFAOYSA-N
XLogP2.00
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-isothiocyanatophenyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine
CID 141429794
1-(4-propa-1,2-dienylphenyl)-1,2,4-triazole
CID 91552562
1-(4-butoxyphenyl)-1,2,4-triazole
CID 11458616
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]azanium
CID 7128983
1-[4-(trifluoromethylsulfanyl)phenyl]-1,2,4-triazole
CID 175197135
2,3-dihydroxy-3-[4-(1,2,4-triazol-1-yl)phenyl]propanenitrile
CID 171871498
1-(4-cyclohexyloxyphenyl)-1,2,4-triazole
CID 86214626
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
1-[4-(3,3-dimethylbutan-2-yl)phenyl]-1,2,4-triazole
CID 59380837
acetylene;1-phenyl-1,2,4-triazole;propane
CID 142158899
2-bromo-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 63680079

Frequently Asked Questions

What is the IUPAC name of 1-(4-isothiocyanatophenyl)-1,2,4-triazole?
The IUPAC name of 1-(4-isothiocyanatophenyl)-1,2,4-triazole (CID 119082517) is 1-(4-isothiocyanatophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-isothiocyanatophenyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-isothiocyanatophenyl)-1,2,4-triazole is S=C=Nc1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-(4-isothiocyanatophenyl)-1,2,4-triazole?
The InChIKey is YJCYDDKGIYEQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4S/c14-7-11-8-1-3-9(4-2-8)13-6-10-5-12-13/h1-6H.
What are the key properties of 1-(4-isothiocyanatophenyl)-1,2,4-triazole?
1-(4-isothiocyanatophenyl)-1,2,4-triazole has a molecular weight of 202.24 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isothiocyanatophenyl)-1,2,4-triazole is sourced from PubChem (CID 119082517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).