3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole

C14H16ClN3O — CID 66243669

IUPAC3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole
SMILESCOc1ccc(C(C)n2c(Cl)nnc2C2CC2)cc1
InChIInChI=1S/C14H16ClN3O/c1-9(10-5-7-12(19-2)8-6-10)18-13(11-3-4-11)16-17-14(18)15/h5-9,11H,3-4H2,1-2H3
InChIKeyUDGJGKUDAOXOJJ-UHFFFAOYSA-N
MW277.76 g/mol
LogP3.43
Rot. Bonds4

About 3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole

3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole (PubChem CID 66243669) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is 3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole
PubChem CID66243669
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole
SMILESCOc1ccc(C(C)n2c(Cl)nnc2C2CC2)cc1
InChIInChI=1S/C14H16ClN3O/c1-9(10-5-7-12(19-2)8-6-10)18-13(11-3-4-11)16-17-14(18)15/h5-9,11H,3-4H2,1-2H3
InChIKeyUDGJGKUDAOXOJJ-UHFFFAOYSA-N
XLogP3.43
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-5-cyclopropyl-4-(5-methylhexan-2-yl)-1,2,4-triazole
CID 63927364
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7989113
(5S)-3-cyclopropyl-7-[(4-methoxyphenyl)methyl]-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164700344
1-[1-(4-methoxyphenyl)ethyl]-2,5,5-trimethylpiperazine
CID 66242439
1-[(1R)-1-(4-methoxyphenyl)ethyl]piperazine
CID 7047764
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 9026384
1-[1-(4-methoxyphenyl)ethyl]-3,6-dimethylpiperazine-2,5-dione
CID 66243258
3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 55185163
N-[1-(4-methoxyphenyl)ethyl]azetidin-3-amine
CID 66244684
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 46669128
N-[(1S)-1-(4-methoxyphenyl)ethyl]-1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-amine
CID 97107115
2-(4-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 120824198

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole?
The IUPAC name of 3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole (CID 66243669) is 3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole is COc1ccc(C(C)n2c(Cl)nnc2C2CC2)cc1.
What is the InChIKey of 3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole?
The InChIKey is UDGJGKUDAOXOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-9(10-5-7-12(19-2)8-6-10)18-13(11-3-4-11)16-17-14(18)15/h5-9,11H,3-4H2,1-2H3.
What are the key properties of 3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole?
3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole has a molecular weight of 277.76 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 66243669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).