5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole

C11H10N6 — CID 50952862

IUPAC5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole
SMILESCc1nc(-c2ccc(-n3cnnc3)cc2)n[nH]1
InChIInChI=1S/C11H10N6/c1-8-14-11(16-15-8)9-2-4-10(5-3-9)17-6-12-13-7-17/h2-7H,1H3,(H,14,15,16)
InChIKeyDYYGEFKDKHHTRQ-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.36
Rot. Bonds2

About 5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole

5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole (PubChem CID 50952862) has the molecular formula C11H10N6 and a molecular weight of 226.24 g/mol. Its IUPAC name is 5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole
PubChem CID50952862
Molecular FormulaC11H10N6
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Name5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole
SMILESCc1nc(-c2ccc(-n3cnnc3)cc2)n[nH]1
InChIInChI=1S/C11H10N6/c1-8-14-11(16-15-8)9-2-4-10(5-3-9)17-6-12-13-7-17/h2-7H,1H3,(H,14,15,16)
InChIKeyDYYGEFKDKHHTRQ-UHFFFAOYSA-N
XLogP1.36
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
CID 855888
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)aniline
CID 22493236
2-(1H-1,2,4-triazol-5-yl)aniline
CID 3446512
Triazole
CID 2764127
4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
3-(1H-1,2,4-Triazol-5-yl)benzenamine
CID 6484188
3,4-Diphenyl-4H-1,2,4-triazole
CID 5199040
3-(4-Methyl-4H-1,2,4-triazol-3-yl)aniline
CID 599521
5-[1-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrol-3-yl]-2H-tetrazole
CID 10363869
4-(3-methyl-1H-1,2,4-triazol-5-yl)aniline
CID 28065267
4-(4H-1,2,4-triazol-3-yl)aniline
CID 3052732
(E)-2-(5-benzyl-1H-1,2,4-triazol-3-yl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 5869917

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole (CID 50952862) is 5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole is Cc1nc(-c2ccc(-n3cnnc3)cc2)n[nH]1.
What is the InChIKey of 5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole?
The InChIKey is DYYGEFKDKHHTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6/c1-8-14-11(16-15-8)9-2-4-10(5-3-9)17-6-12-13-7-17/h2-7H,1H3,(H,14,15,16).
What are the key properties of 5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole?
5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole has a molecular weight of 226.24 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 50952862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).