3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole

C12H22ClN3 — CID 63927162

IUPAC3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C(C)CCC(C)C
InChIInChI=1S/C12H22ClN3/c1-5-6-11-14-15-12(13)16(11)10(4)8-7-9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyIDIIGUYRUNZOKO-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.88
Rot. Bonds6

About 3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole

3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole (PubChem CID 63927162) has the molecular formula C12H22ClN3 and a molecular weight of 243.78 g/mol. Its IUPAC name is 3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole
PubChem CID63927162
Molecular FormulaC12H22ClN3
Molecular Weight243.78 g/mol
Exact Mass243.15
IUPAC Name3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1C(C)CCC(C)C
InChIInChI=1S/C12H22ClN3/c1-5-6-11-14-15-12(13)16(11)10(4)8-7-9(2)3/h9-10H,5-8H2,1-4H3
InChIKeyIDIIGUYRUNZOKO-UHFFFAOYSA-N
XLogP3.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole (CID 63927162) is 3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1C(C)CCC(C)C.
What is the InChIKey of 3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole?
The InChIKey is IDIIGUYRUNZOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3/c1-5-6-11-14-15-12(13)16(11)10(4)8-7-9(2)3/h9-10H,5-8H2,1-4H3.
What are the key properties of 3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole?
3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole has a molecular weight of 243.78 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5-methylhexan-2-yl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63927162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).