1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine

C14H18ClN5 — CID 120836992

IUPAC1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine
SMILESCC1CNCCN1Cc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C14H18ClN5/c1-11-7-16-4-5-19(11)8-12-2-3-13(15)6-14(12)20-10-17-9-18-20/h2-3,6,9-11,16H,4-5,7-8H2,1H3
InChIKeyICKBSMFNPDMPCI-UHFFFAOYSA-N
MW291.79 g/mol
LogP1.71
Rot. Bonds3

About 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine

1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine (PubChem CID 120836992) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine.

Molecular Properties

Compound Name1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine
PubChem CID120836992
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine
SMILESCC1CNCCN1Cc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C14H18ClN5/c1-11-7-16-4-5-19(11)8-12-2-3-13(15)6-14(12)20-10-17-9-18-20/h2-3,6,9-11,16H,4-5,7-8H2,1H3
InChIKeyICKBSMFNPDMPCI-UHFFFAOYSA-N
XLogP1.71
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine?
The IUPAC name of 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine (CID 120836992) is 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine.
What is the SMILES notation for 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine?
The canonical SMILES for 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine is CC1CNCCN1Cc1ccc(Cl)cc1-n1cncn1.
What is the InChIKey of 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine?
The InChIKey is ICKBSMFNPDMPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c1-11-7-16-4-5-19(11)8-12-2-3-13(15)6-14(12)20-10-17-9-18-20/h2-3,6,9-11,16H,4-5,7-8H2,1H3.
What are the key properties of 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine?
1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine has a molecular weight of 291.79 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpiperazine is sourced from PubChem (CID 120836992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).