1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole

C14H19N3O — CID 25170666

IUPAC1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole
SMILESCC[C@@H](CCn1cncn1)c1ccc(OC)cc1
InChIInChI=1S/C14H19N3O/c1-3-12(8-9-17-11-15-10-16-17)13-4-6-14(18-2)7-5-13/h4-7,10-12H,3,8-9H2,1-2H3/t12-/m0/s1
InChIKeyXTFHBRLCGCCBDB-LBPRGKRZSA-N
MW245.33 g/mol
LogP2.87
Rot. Bonds6

About 1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole

1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole (PubChem CID 25170666) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole
PubChem CID25170666
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole
SMILESCC[C@@H](CCn1cncn1)c1ccc(OC)cc1
InChIInChI=1S/C14H19N3O/c1-3-12(8-9-17-11-15-10-16-17)13-4-6-14(18-2)7-5-13/h4-7,10-12H,3,8-9H2,1-2H3/t12-/m0/s1
InChIKeyXTFHBRLCGCCBDB-LBPRGKRZSA-N
XLogP2.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole?
The IUPAC name of 1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole (CID 25170666) is 1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole.
What is the SMILES notation for 1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole?
The canonical SMILES for 1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole is CC[C@@H](CCn1cncn1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole?
The InChIKey is XTFHBRLCGCCBDB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O/c1-3-12(8-9-17-11-15-10-16-17)13-4-6-14(18-2)7-5-13/h4-7,10-12H,3,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole?
1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole has a molecular weight of 245.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-methoxyphenyl)pentyl]-1,2,4-triazole is sourced from PubChem (CID 25170666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).