1-[(4-isocyanophenyl)methyl]-4-methyltriazole

C11H10N4 — CID 156681057

IUPAC1-[(4-isocyanophenyl)methyl]-4-methyltriazole
SMILES[C-]#[N+]c1ccc(Cn2cc(C)nn2)cc1
InChIInChI=1S/C11H10N4/c1-9-7-15(14-13-9)8-10-3-5-11(12-2)6-4-10/h3-7H,8H2,1H3
InChIKeyJQVWVIVYXCUNOW-UHFFFAOYSA-N
MW198.23 g/mol
LogP2.19
Rot. Bonds2

About 1-[(4-isocyanophenyl)methyl]-4-methyltriazole

1-[(4-isocyanophenyl)methyl]-4-methyltriazole (PubChem CID 156681057) has the molecular formula C11H10N4 and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-[(4-isocyanophenyl)methyl]-4-methyltriazole.

Molecular Properties

Compound Name1-[(4-isocyanophenyl)methyl]-4-methyltriazole
PubChem CID156681057
Molecular FormulaC11H10N4
Molecular Weight198.23 g/mol
Exact Mass198.09
IUPAC Name1-[(4-isocyanophenyl)methyl]-4-methyltriazole
SMILES[C-]#[N+]c1ccc(Cn2cc(C)nn2)cc1
InChIInChI=1S/C11H10N4/c1-9-7-15(14-13-9)8-10-3-5-11(12-2)6-4-10/h3-7H,8H2,1H3
InChIKeyJQVWVIVYXCUNOW-UHFFFAOYSA-N
XLogP2.19
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole
CID 90750527
4-amino-1-[[4-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]pyrimidin-2-one
CID 164667818
1-ethyl-4-methyltriazole
CID 58612101
[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
4-methyl-1-propyltriazole
CID 59256869
(1R)-1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanol
CID 67547455
1-[1-[(4-methylphenyl)methyl]triazol-4-yl]ethanamine
CID 114419617
2-(4-methyltriazol-1-yl)ethanol
CID 66634666
1-benzyl-4-[2-(4-propylphenyl)ethyl]triazole
CID 112717132
1-(cyclohexa-1,5-dien-1-ylmethyl)-4-methyltriazole
CID 176705083
4-cyclopenta-2,4-dien-1-yl-1-[[4-[(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)methyl]phenyl]methyl]triazole
CID 102407904

Frequently Asked Questions

What is the IUPAC name of 1-[(4-isocyanophenyl)methyl]-4-methyltriazole?
The IUPAC name of 1-[(4-isocyanophenyl)methyl]-4-methyltriazole (CID 156681057) is 1-[(4-isocyanophenyl)methyl]-4-methyltriazole.
What is the SMILES notation for 1-[(4-isocyanophenyl)methyl]-4-methyltriazole?
The canonical SMILES for 1-[(4-isocyanophenyl)methyl]-4-methyltriazole is [C-]#[N+]c1ccc(Cn2cc(C)nn2)cc1.
What is the InChIKey of 1-[(4-isocyanophenyl)methyl]-4-methyltriazole?
The InChIKey is JQVWVIVYXCUNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4/c1-9-7-15(14-13-9)8-10-3-5-11(12-2)6-4-10/h3-7H,8H2,1H3.
What are the key properties of 1-[(4-isocyanophenyl)methyl]-4-methyltriazole?
1-[(4-isocyanophenyl)methyl]-4-methyltriazole has a molecular weight of 198.23 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-isocyanophenyl)methyl]-4-methyltriazole is sourced from PubChem (CID 156681057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).