3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole

C13H22ClN3 — CID 106027536

IUPAC3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole
SMILESCCCCC(CCC)n1c(Cl)nnc1C1CC1
InChIInChI=1S/C13H22ClN3/c1-3-5-7-11(6-4-2)17-12(10-8-9-10)15-16-13(17)14/h10-11H,3-9H2,1-2H3
InChIKeyNLRADMKSWRPNFD-UHFFFAOYSA-N
MW255.79 g/mol
LogP4.34
Rot. Bonds7

About 3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole

3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole (PubChem CID 106027536) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole
PubChem CID106027536
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole
SMILESCCCCC(CCC)n1c(Cl)nnc1C1CC1
InChIInChI=1S/C13H22ClN3/c1-3-5-7-11(6-4-2)17-12(10-8-9-10)15-16-13(17)14/h10-11H,3-9H2,1-2H3
InChIKeyNLRADMKSWRPNFD-UHFFFAOYSA-N
XLogP4.34
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-cyclopropyl-4-pentan-3-yl-1,2,4-triazole
CID 63384338
3-chloro-5-cyclopropyl-4-(5-methylhexan-2-yl)-1,2,4-triazole
CID 63927364
3-chloro-5-cyclopropyl-4-propyl-1,2,4-triazole
CID 63384392
2-cyclopropyl-1-octan-4-yl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 106021293
3-chloro-4-hexan-2-yl-5-propan-2-yl-1,2,4-triazole
CID 63385191
3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole
CID 66243669
3-chloro-4,5-dicyclopropyl-1,2,4-triazole
CID 63384839
3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole
CID 78885687
3-chloro-5-cyclopropyl-4-(2-propylphenyl)-1,2,4-triazole
CID 55185338
3-chloro-5-methyl-4-octan-2-yl-1,2,4-triazole
CID 63385652
3-chloro-5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 63385163
3-chloro-5-cyclopropyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole
CID 63385744

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole (CID 106027536) is 3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole is CCCCC(CCC)n1c(Cl)nnc1C1CC1.
What is the InChIKey of 3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole?
The InChIKey is NLRADMKSWRPNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-3-5-7-11(6-4-2)17-12(10-8-9-10)15-16-13(17)14/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole?
3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole has a molecular weight of 255.79 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclopropyl-4-octan-4-yl-1,2,4-triazole is sourced from PubChem (CID 106027536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).