3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole

C11H14ClN5 — CID 63385104

IUPAC3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole
SMILESCC(C)n1cc(-n2c(Cl)nnc2C2CC2)cn1
InChIInChI=1S/C11H14ClN5/c1-7(2)16-6-9(5-13-16)17-10(8-3-4-8)14-15-11(17)12/h5-8H,3-4H2,1-2H3
InChIKeyBTTAVVMPKXPBEY-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.58
Rot. Bonds3

About 3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole

3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole (PubChem CID 63385104) has the molecular formula C11H14ClN5 and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole
PubChem CID63385104
Molecular FormulaC11H14ClN5
Molecular Weight251.72 g/mol
Exact Mass251.09
IUPAC Name3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole
SMILESCC(C)n1cc(-n2c(Cl)nnc2C2CC2)cn1
InChIInChI=1S/C11H14ClN5/c1-7(2)16-6-9(5-13-16)17-10(8-3-4-8)14-15-11(17)12/h5-8H,3-4H2,1-2H3
InChIKeyBTTAVVMPKXPBEY-UHFFFAOYSA-N
XLogP2.58
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole (CID 63385104) is 3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole is CC(C)n1cc(-n2c(Cl)nnc2C2CC2)cn1.
What is the InChIKey of 3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole?
The InChIKey is BTTAVVMPKXPBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN5/c1-7(2)16-6-9(5-13-16)17-10(8-3-4-8)14-15-11(17)12/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole?
3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole has a molecular weight of 251.72 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclopropyl-4-(1-propan-2-ylpyrazol-4-yl)-1,2,4-triazole is sourced from PubChem (CID 63385104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).