4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole

C5H7F2N3 — CID 118614370

IUPAC4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C)n1C(F)F
InChIInChI=1S/C5H7F2N3/c1-3-8-9-4(2)10(3)5(6)7/h5H,1-2H3
InChIKeySHDSMDVYWVAJER-UHFFFAOYSA-N
MW147.13 g/mol
LogP1.29
Rot. Bonds1

About 4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole

4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole (PubChem CID 118614370) has the molecular formula C5H7F2N3 and a molecular weight of 147.13 g/mol. Its IUPAC name is 4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole
PubChem CID118614370
Molecular FormulaC5H7F2N3
Molecular Weight147.13 g/mol
Exact Mass147.06
IUPAC Name4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole
SMILESCc1nnc(C)n1C(F)F
InChIInChI=1S/C5H7F2N3/c1-3-8-9-4(2)10(3)5(6)7/h5H,1-2H3
InChIKeySHDSMDVYWVAJER-UHFFFAOYSA-N
XLogP1.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(difluoromethyl)-2,5-dimethylpyrrole
CID 146323567
3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole
CID 162010980
3-chloro-4-(3,3-difluorobutan-2-yl)-5-methyl-1,2,4-triazole
CID 130935213
1-(difluoromethyl)-4,6-difluoro-2-methylbenzimidazole
CID 175742678
1-(3,5-dimethyl-1,2,4-triazol-4-yl)ethane-1,1-diol
CID 145060621
3-(difluoromethyl)-6-(2,4-difluorophenyl)-2-methylpyrimidin-4-one
CID 139921195
5-chloro-1-(difluoromethyl)-6-iodo-2-methylbenzimidazole
CID 162381692
3-methyl-5-(5-methylthiophen-2-yl)-4-propan-2-yl-1,2,4-triazole
CID 59074795
3-methyl-1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)butan-1-amine
CID 61376856
3-fluoro-4-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)aniline
CID 114002407
3-chloro-5-methyl-4-[1-(oxolan-2-yl)ethyl]-1,2,4-triazole
CID 63384859
3-chloro-5-methyl-4-(2,2,3,3-tetrafluoropropyl)-1,2,4-triazole
CID 106291264

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole?
The IUPAC name of 4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole (CID 118614370) is 4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole is Cc1nnc(C)n1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole?
The InChIKey is SHDSMDVYWVAJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3/c1-3-8-9-4(2)10(3)5(6)7/h5H,1-2H3.
What are the key properties of 4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole?
4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole has a molecular weight of 147.13 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 118614370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).