3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole

C14H19N3O — CID 84592616

IUPAC3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole
SMILESCCCOc1ccc(Cn2nc(C)nc2C)cc1
InChIInChI=1S/C14H19N3O/c1-4-9-18-14-7-5-13(6-8-14)10-17-12(3)15-11(2)16-17/h5-8H,4,9-10H2,1-3H3
InChIKeyPNKDAQSXTHXFHL-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.73
Rot. Bonds5

About 3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole

3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole (PubChem CID 84592616) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole
PubChem CID84592616
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole
SMILESCCCOc1ccc(Cn2nc(C)nc2C)cc1
InChIInChI=1S/C14H19N3O/c1-4-9-18-14-7-5-13(6-8-14)10-17-12(3)15-11(2)16-17/h5-8H,4,9-10H2,1-3H3
InChIKeyPNKDAQSXTHXFHL-UHFFFAOYSA-N
XLogP2.73
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4727592
4H-1,2,4-Triazole, 3-(4-methoxyphenyl)-4-methyl-5-(methylthio)-
CID 647629
5-(4-propoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 3239895
methyl 4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl ether
CID 2304109
(E)-2-[[4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146511993
(E)-2-[[4-(1-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512011
(E)-3-fluoro-2-[[4-[1-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512046
(E)-2-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512055
(E)-2-[[4-[5-(difluoromethyl)-1-ethyl-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512058
(E)-3-fluoro-2-[[4-(1-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512070
(E)-3-fluoro-2-[[4-[2-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512152
(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-1-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512237

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole (CID 84592616) is 3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole is CCCOc1ccc(Cn2nc(C)nc2C)cc1.
What is the InChIKey of 3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole?
The InChIKey is PNKDAQSXTHXFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-9-18-14-7-5-13(6-8-14)10-17-12(3)15-11(2)16-17/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole?
3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole has a molecular weight of 245.33 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(4-propoxyphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 84592616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).