1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine

C13H17N5 — CID 82513477

IUPAC1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine
SMILESCc1ncn(-c2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C13H17N5/c1-11-15-10-18(16-11)13-4-2-12(3-5-13)17-8-6-14-7-9-17/h2-5,10,14H,6-9H2,1H3
InChIKeySDLLXWYROSFVNL-UHFFFAOYSA-N
MW243.31 g/mol
LogP0.99
Rot. Bonds2

About 1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine

1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine (PubChem CID 82513477) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine
PubChem CID82513477
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine
SMILESCc1ncn(-c2ccc(N3CCNCC3)cc2)n1
InChIInChI=1S/C13H17N5/c1-11-15-10-18(16-11)13-4-2-12(3-5-13)17-8-6-14-7-9-17/h2-5,10,14H,6-9H2,1H3
InChIKeySDLLXWYROSFVNL-UHFFFAOYSA-N
XLogP0.99
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-6-(4-piperazin-1-ylphenyl)-1,3,5-triazine
CID 82487984
1-[4-(2,5-dimethyl-1,2,4-triazol-3-yl)phenyl]piperazine
CID 82483118
2,4-dimethyl-6-(4-piperazin-1-ylphenyl)pyrimidine
CID 82487680
1-[4-(2-methylimidazol-1-yl)phenyl]piperazine
CID 82513449
1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine
CID 161139081
1-[4-(methoxymethoxy)phenyl]-1,4-diazepane
CID 65364808
6-(3-methyl-1,2,4-triazol-1-yl)-2,3-dihydro-1H-indole
CID 82512309
4-methyl-6-(4-piperazin-1-ylphenyl)pyrimidine
CID 82482056
N,N-dimethyl-4-piperazin-1-ylaniline
CID 4738754
2,4,6-tris(4-piperazin-1-ylphenyl)-1,3,5-triazine
CID 146566089
bis(4-piperazin-1-ylphenyl)diazene
CID 25170712
1-(4-bromophenyl)piperazine;hydrochloride
CID 14422838

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine?
The IUPAC name of 1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine (CID 82513477) is 1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine.
What is the SMILES notation for 1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine?
The canonical SMILES for 1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine is Cc1ncn(-c2ccc(N3CCNCC3)cc2)n1.
What is the InChIKey of 1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine?
The InChIKey is SDLLXWYROSFVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-11-15-10-18(16-11)13-4-2-12(3-5-13)17-8-6-14-7-9-17/h2-5,10,14H,6-9H2,1H3.
What are the key properties of 1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine?
1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine has a molecular weight of 243.31 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]piperazine is sourced from PubChem (CID 82513477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).