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

C14H17ClN4 — CID 162663264

IUPAC5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4/c1-18-14(11-4-6-12(15)7-5-11)16-13(17-18)10-19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3
InChIKeyRFXUHPLKGXHXHT-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.73
Rot. Bonds3

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

5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 162663264) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID162663264
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4/c1-18-14(11-4-6-12(15)7-5-11)16-13(17-18)10-19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3
InChIKeyRFXUHPLKGXHXHT-UHFFFAOYSA-N
XLogP2.73
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 162663264) is 5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Cn1nc(CN2CCCC2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is RFXUHPLKGXHXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-18-14(11-4-6-12(15)7-5-11)16-13(17-18)10-19-8-2-3-9-19/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 276.77 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 162663264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).