(2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol

C13H18ClN3O2 — CID 142678379

IUPAC(2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol
SMILESCOCCCN1CNN=C1C(O)c1ccccc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-19-8-4-7-17-9-15-16-13(17)12(18)10-5-2-3-6-11(10)14/h2-3,5-6,12,15,18H,4,7-9H2,1H3
InChIKeyZVMBJSWBJHGSTC-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.59
Rot. Bonds6

About (2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol

(2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol (PubChem CID 142678379) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol
PubChem CID142678379
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name(2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol
SMILESCOCCCN1CNN=C1C(O)c1ccccc1Cl
InChIInChI=1S/C13H18ClN3O2/c1-19-8-4-7-17-9-15-16-13(17)12(18)10-5-2-3-6-11(10)14/h2-3,5-6,12,15,18H,4,7-9H2,1H3
InChIKeyZVMBJSWBJHGSTC-UHFFFAOYSA-N
XLogP1.59
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol?
The IUPAC name of (2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol (CID 142678379) is (2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for (2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for (2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol is COCCCN1CNN=C1C(O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol?
The InChIKey is ZVMBJSWBJHGSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-19-8-4-7-17-9-15-16-13(17)12(18)10-5-2-3-6-11(10)14/h2-3,5-6,12,15,18H,4,7-9H2,1H3.
What are the key properties of (2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol?
(2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol has a molecular weight of 283.76 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-(3-methoxypropyl)-1,5-dihydro-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 142678379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).