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

C10H16ClN3O2 — CID 63385405

IUPAC3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CC1COCCO1
InChIInChI=1S/C10H16ClN3O2/c1-2-3-9-12-13-10(11)14(9)6-8-7-15-4-5-16-8/h8H,2-7H2,1H3
InChIKeyDPQUJQKNCXYUMA-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.30
Rot. Bonds4

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

3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole (PubChem CID 63385405) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole
PubChem CID63385405
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Name3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CC1COCCO1
InChIInChI=1S/C10H16ClN3O2/c1-2-3-9-12-13-10(11)14(9)6-8-7-15-4-5-16-8/h8H,2-7H2,1H3
InChIKeyDPQUJQKNCXYUMA-UHFFFAOYSA-N
XLogP1.30
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole (CID 63385405) is 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1CC1COCCO1.
What is the InChIKey of 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole?
The InChIKey is DPQUJQKNCXYUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c1-2-3-9-12-13-10(11)14(9)6-8-7-15-4-5-16-8/h8H,2-7H2,1H3.
What are the key properties of 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole?
3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole has a molecular weight of 245.71 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,4-dioxan-2-ylmethyl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63385405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).