3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole

C10H12F3N3 — CID 149170399

IUPAC3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole
SMILESC=C(c1nnc(CC2CC2)n1C)C(F)(F)F
InChIInChI=1S/C10H12F3N3/c1-6(10(11,12)13)9-15-14-8(16(9)2)5-7-3-4-7/h7H,1,3-5H2,2H3
InChIKeyWYYFITNGFZFJAZ-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.34
Rot. Bonds3

About 3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole

3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole (PubChem CID 149170399) has the molecular formula C10H12F3N3 and a molecular weight of 231.22 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole
PubChem CID149170399
Molecular FormulaC10H12F3N3
Molecular Weight231.22 g/mol
Exact Mass231.10
IUPAC Name3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole
SMILESC=C(c1nnc(CC2CC2)n1C)C(F)(F)F
InChIInChI=1S/C10H12F3N3/c1-6(10(11,12)13)9-15-14-8(16(9)2)5-7-3-4-7/h7H,1,3-5H2,2H3
InChIKeyWYYFITNGFZFJAZ-UHFFFAOYSA-N
XLogP2.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Cyclopropyl-5-methyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 71010953
3-Cyclopropyl-5-ethyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 117905819
4-Ethyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 163390480
3-Chloro-5-cyclopropyl-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
CID 115522352
3-Prop-1-en-2-yl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 143706140
3-Butan-2-yl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 162586489

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole?
The IUPAC name of 3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole (CID 149170399) is 3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole.
What is the SMILES notation for 3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole?
The canonical SMILES for 3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole is C=C(c1nnc(CC2CC2)n1C)C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole?
The InChIKey is WYYFITNGFZFJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3/c1-6(10(11,12)13)9-15-14-8(16(9)2)5-7-3-4-7/h7H,1,3-5H2,2H3.
What are the key properties of 3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole?
3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole has a molecular weight of 231.22 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazole is sourced from PubChem (CID 149170399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).