4-(3-methylphenyl)-2H-triazole

C9H9N3 — CID 6419227

IUPAC4-(3-methylphenyl)-2H-triazole
SMILESCc1cccc(-c2cn[nH]n2)c1
InChIInChI=1S/C9H9N3/c1-7-3-2-4-8(5-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)
InChIKeyXQHCBHNLRWLGQS-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.78
Rot. Bonds1

About 4-(3-methylphenyl)-2H-triazole

4-(3-methylphenyl)-2H-triazole (PubChem CID 6419227) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 4-(3-methylphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(3-methylphenyl)-2H-triazole
PubChem CID6419227
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name4-(3-methylphenyl)-2H-triazole
SMILESCc1cccc(-c2cn[nH]n2)c1
InChIInChI=1S/C9H9N3/c1-7-3-2-4-8(5-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12)
InChIKeyXQHCBHNLRWLGQS-UHFFFAOYSA-N
XLogP1.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-p-Tolyl-1H-(1,2,3)triazole
CID 594397
4-phenyl-1H-1,2,3-triazole
CID 137153
4-(4-chlorophenyl)-1H-1,2,3-triazole
CID 601577
5-(4-iodophenyl)-1H-1,2,3-triazole
CID 9814061
4-(3-bromophenyl)-1H-1,2,3-triazole
CID 6400901
1,2,3-Triazole analogue, 16
CID 6419341
1H-1,2,3-Triazole, 4-(4-ethylphenyl)-
CID 9920495
4,5-Diphenyl-1,2,3-triazole
CID 613500
5-(2-methylphenyl)-1H-1,2,3-triazole
CID 9812842
4-Triazolylaniline
CID 9898901
3-(2H-1,2,3-triazol-4-yl)aniline
CID 9964175
5-(3-iodophenyl)-1H-1,2,3-triazole
CID 11173284

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-2H-triazole?
The IUPAC name of 4-(3-methylphenyl)-2H-triazole (CID 6419227) is 4-(3-methylphenyl)-2H-triazole.
What is the SMILES notation for 4-(3-methylphenyl)-2H-triazole?
The canonical SMILES for 4-(3-methylphenyl)-2H-triazole is Cc1cccc(-c2cn[nH]n2)c1.
What is the InChIKey of 4-(3-methylphenyl)-2H-triazole?
The InChIKey is XQHCBHNLRWLGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-7-3-2-4-8(5-7)9-6-10-12-11-9/h2-6H,1H3,(H,10,11,12).
What are the key properties of 4-(3-methylphenyl)-2H-triazole?
4-(3-methylphenyl)-2H-triazole has a molecular weight of 159.19 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-2H-triazole is sourced from PubChem (CID 6419227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).