4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole

C11H10N4S — CID 598972

IUPAC4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole
SMILESCc1nn(-c2ccccc2)nc1CN=C=S
InChIInChI=1S/C11H10N4S/c1-9-11(7-12-8-16)14-15(13-9)10-5-3-2-4-6-10/h2-6H,7H2,1H3
InChIKeyRFPBKKFDJWGSEW-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.18
Rot. Bonds3

About 4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole

4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole (PubChem CID 598972) has the molecular formula C11H10N4S and a molecular weight of 230.30 g/mol. Its IUPAC name is 4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole.

Molecular Properties

Compound Name4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole
PubChem CID598972
Molecular FormulaC11H10N4S
Molecular Weight230.30 g/mol
Exact Mass230.06
IUPAC Name4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole
SMILESCc1nn(-c2ccccc2)nc1CN=C=S
InChIInChI=1S/C11H10N4S/c1-9-11(7-12-8-16)14-15(13-9)10-5-3-2-4-6-10/h2-6H,7H2,1H3
InChIKeyRFPBKKFDJWGSEW-UHFFFAOYSA-N
XLogP2.18
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.18
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'}

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Related Compounds

N-[(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methyl]methanesulfonamide
CID 2738927
(2-phenyl-2H-1,2,3-triazol-4-yl)methanamine
CID 599268
4-Methyl-2-phenyl-2h-1,2,3-triazole
CID 12686648
4,5-Dimethyl-2-phenyl-1,2,3-triazol-1-oxide
CID 12921197
(5-Methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methanamine
CID 2776450
4-(Bromomethyl)-5-methyl-2-phenyl-2H-1,2,3-triazole
CID 338710
(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methanamine hydrochloride
CID 133054194
1-(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)ethan-1-amine hydrochloride
CID 138006951
4-Fluoro-5-methyl-2-phenyltriazole
CID 12686667
4,5-Dimethyl-2-phenyltriazole
CID 4218395
4-(Fluoromethyl)-5-methyl-2-phenyl-2H-1,2,3-triazole
CID 563216
2-(4-Fluorophenyl)-4,5-dimethyltriazole
CID 58897447

Frequently Asked Questions

What is the IUPAC name of 4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole?
The IUPAC name of 4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole (CID 598972) is 4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole.
What is the SMILES notation for 4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole?
The canonical SMILES for 4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole is Cc1nn(-c2ccccc2)nc1CN=C=S.
What is the InChIKey of 4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole?
The InChIKey is RFPBKKFDJWGSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4S/c1-9-11(7-12-8-16)14-15(13-9)10-5-3-2-4-6-10/h2-6H,7H2,1H3.
What are the key properties of 4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole?
4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole has a molecular weight of 230.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isothiocyanatomethyl)-5-methyl-2-phenyltriazole is sourced from PubChem (CID 598972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).