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

C14H16Cl2N4 — CID 154929836

IUPAC5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2N4/c1-19-14(10-4-5-11(15)12(16)8-10)17-13(18-19)9-20-6-2-3-7-20/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyWSVOYGJDMCHIRL-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.38
Rot. Bonds3

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

5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 154929836) has the molecular formula C14H16Cl2N4 and a molecular weight of 311.22 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID154929836
Molecular FormulaC14H16Cl2N4
Molecular Weight311.22 g/mol
Exact Mass310.08
IUPAC Name5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H16Cl2N4/c1-19-14(10-4-5-11(15)12(16)8-10)17-13(18-19)9-20-6-2-3-7-20/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyWSVOYGJDMCHIRL-UHFFFAOYSA-N
XLogP3.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 154929836) is 5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Cn1nc(CN2CCCC2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is WSVOYGJDMCHIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4/c1-19-14(10-4-5-11(15)12(16)8-10)17-13(18-19)9-20-6-2-3-7-20/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 311.22 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 154929836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).