5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

C12H13ClF3N5 — CID 72896173

IUPAC5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCn1cc(Cl)c(-c2nc(CC3CC3)nn2CC(F)(F)F)n1
InChIInChI=1S/C12H13ClF3N5/c1-20-5-8(13)10(19-20)11-17-9(4-7-2-3-7)18-21(11)6-12(14,15)16/h5,7H,2-4,6H2,1H3
InChIKeyQYDUKMXYCBPZID-UHFFFAOYSA-N
MW319.72 g/mol
LogP2.85
Rot. Bonds4

About 5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole

5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 72896173) has the molecular formula C12H13ClF3N5 and a molecular weight of 319.72 g/mol. Its IUPAC name is 5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID72896173
Molecular FormulaC12H13ClF3N5
Molecular Weight319.72 g/mol
Exact Mass319.08
IUPAC Name5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESCn1cc(Cl)c(-c2nc(CC3CC3)nn2CC(F)(F)F)n1
InChIInChI=1S/C12H13ClF3N5/c1-20-5-8(13)10(19-20)11-17-9(4-7-2-3-7)18-21(11)6-12(14,15)16/h5,7H,2-4,6H2,1H3
InChIKeyQYDUKMXYCBPZID-UHFFFAOYSA-N
XLogP2.85
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 72896173) is 5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is Cn1cc(Cl)c(-c2nc(CC3CC3)nn2CC(F)(F)F)n1.
What is the InChIKey of 5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is QYDUKMXYCBPZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N5/c1-20-5-8(13)10(19-20)11-17-9(4-7-2-3-7)18-21(11)6-12(14,15)16/h5,7H,2-4,6H2,1H3.
What are the key properties of 5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole?
5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 319.72 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-1-methylpyrazol-3-yl)-3-(cyclopropylmethyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 72896173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).