3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole

C10H14ClN3O2 — CID 63385407

IUPAC3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole
SMILESClc1nnc(C2CC2)n1CC1COCCO1
InChIInChI=1S/C10H14ClN3O2/c11-10-13-12-9(7-1-2-7)14(10)5-8-6-15-3-4-16-8/h7-8H,1-6H2
InChIKeyQHNMIUJSOPNOJI-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.22
Rot. Bonds3

About 3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole

3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole (PubChem CID 63385407) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole
PubChem CID63385407
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole
SMILESClc1nnc(C2CC2)n1CC1COCCO1
InChIInChI=1S/C10H14ClN3O2/c11-10-13-12-9(7-1-2-7)14(10)5-8-6-15-3-4-16-8/h7-8H,1-6H2
InChIKeyQHNMIUJSOPNOJI-UHFFFAOYSA-N
XLogP1.22
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.22
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-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole (CID 63385407) is 3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole is Clc1nnc(C2CC2)n1CC1COCCO1.
What is the InChIKey of 3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole?
The InChIKey is QHNMIUJSOPNOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c11-10-13-12-9(7-1-2-7)14(10)5-8-6-15-3-4-16-8/h7-8H,1-6H2.
What are the key properties of 3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole?
3-chloro-5-cyclopropyl-4-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole has a molecular weight of 243.69 g/mol, XLogP of 1.22, 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-(1,4-dioxan-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 63385407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).