1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

C20H22N4O — CID 154929623

IUPAC1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H22N4O/c1-23-20(21-19(22-23)15-24-13-5-6-14-24)16-9-11-18(12-10-16)25-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyRZFDFVLFENDESI-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.87
Rot. Bonds5

About 1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole

1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 154929623) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID154929623
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H22N4O/c1-23-20(21-19(22-23)15-24-13-5-6-14-24)16-9-11-18(12-10-16)25-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3
InChIKeyRZFDFVLFENDESI-UHFFFAOYSA-N
XLogP3.87
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-{[5-(4-methoxyphenyl)-2H-tetrazol-2-yl]methyl}-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 1272711
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
(E)-3-fluoro-2-[[4-[5-(1-fluorocyclopropyl)-2-methyl-1,2,4-triazol-3-yl]phenoxy]methyl]prop-2-en-1-amine
CID 146512245
(E)-2-[[4-[1-ethyl-5-(1-fluorocyclopropyl)-1,2,4-triazol-3-yl]phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512246

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 154929623) is 1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Cn1nc(CN2CCCC2)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is RZFDFVLFENDESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-23-20(21-19(22-23)15-24-13-5-6-14-24)16-9-11-18(12-10-16)25-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3.
What are the key properties of 1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 334.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-phenoxyphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 154929623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).