5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole

C12H12ClN3O — CID 62228354

IUPAC5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole
SMILESClc1cccc(OCc2nc(C3CC3)n[nH]2)c1
InChIInChI=1S/C12H12ClN3O/c13-9-2-1-3-10(6-9)17-7-11-14-12(16-15-11)8-4-5-8/h1-3,6,8H,4-5,7H2,(H,14,15,16)
InChIKeyWLLRTSZLDWIGSR-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.91
Rot. Bonds4

About 5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole

5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole (PubChem CID 62228354) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole
PubChem CID62228354
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole
SMILESClc1cccc(OCc2nc(C3CC3)n[nH]2)c1
InChIInChI=1S/C12H12ClN3O/c13-9-2-1-3-10(6-9)17-7-11-14-12(16-15-11)8-4-5-8/h1-3,6,8H,4-5,7H2,(H,14,15,16)
InChIKeyWLLRTSZLDWIGSR-UHFFFAOYSA-N
XLogP2.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole
CID 61336550
4-[5-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 131927834
5,6-dichloro-2-[(3-chlorophenoxy)methyl]-1H-benzimidazole
CID 82004585
[2-[(3-chlorophenoxy)methyl]-4-cyclopropyl-1,3-thiazol-5-yl]methanol
CID 82436608
4-[(3-chlorophenoxy)methyl]-1,2,3,6-tetrahydropyridine
CID 117125457
3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole
CID 61338115
2-(3-chlorophenoxy)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 163340299
2-[(3-chlorophenoxy)methyl]-7-methyl-1H-imidazo[4,5-b]pyridine
CID 63722819
[2-[(3-chlorophenoxy)methyl]-1H-benzimidazol-4-yl]methanamine
CID 104721339
4-[(3-chlorophenoxy)methyl]piperidine
CID 26191052
3-cyclopropyl-5-[[2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-1H-1,2,4-triazole
CID 86789243
1-[3-[5-[(3-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 127249434

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole?
The IUPAC name of 5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole (CID 62228354) is 5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole is Clc1cccc(OCc2nc(C3CC3)n[nH]2)c1.
What is the InChIKey of 5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole?
The InChIKey is WLLRTSZLDWIGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-9-2-1-3-10(6-9)17-7-11-14-12(16-15-11)8-4-5-8/h1-3,6,8H,4-5,7H2,(H,14,15,16).
What are the key properties of 5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole?
5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole has a molecular weight of 249.70 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenoxy)methyl]-3-cyclopropyl-1H-1,2,4-triazole is sourced from PubChem (CID 62228354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).