1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole

C17H23ClN4 — CID 72873116

IUPAC1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole
SMILESCC(CCc1ncnn1Cc1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C17H23ClN4/c1-14(21-9-2-3-10-21)7-8-17-19-13-20-22(17)12-15-5-4-6-16(18)11-15/h4-6,11,13-14H,2-3,7-10,12H2,1H3
InChIKeyMSDBHZZQRLQTRZ-UHFFFAOYSA-N
MW318.85 g/mol
LogP3.40
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole

1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole (PubChem CID 72873116) has the molecular formula C17H23ClN4 and a molecular weight of 318.85 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole
PubChem CID72873116
Molecular FormulaC17H23ClN4
Molecular Weight318.85 g/mol
Exact Mass318.16
IUPAC Name1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole
SMILESCC(CCc1ncnn1Cc1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C17H23ClN4/c1-14(21-9-2-3-10-21)7-8-17-19-13-20-22(17)12-15-5-4-6-16(18)11-15/h4-6,11,13-14H,2-3,7-10,12H2,1H3
InChIKeyMSDBHZZQRLQTRZ-UHFFFAOYSA-N
XLogP3.40
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole (CID 72873116) is 1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole is CC(CCc1ncnn1Cc1cccc(Cl)c1)N1CCCC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole?
The InChIKey is MSDBHZZQRLQTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4/c1-14(21-9-2-3-10-21)7-8-17-19-13-20-22(17)12-15-5-4-6-16(18)11-15/h4-6,11,13-14H,2-3,7-10,12H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole?
1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole has a molecular weight of 318.85 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-5-(3-pyrrolidin-1-ylbutyl)-1,2,4-triazole is sourced from PubChem (CID 72873116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).