1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine

C15H21N5S — CID 67871463

IUPAC1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine
SMILESCc1ccc(N2CCN(CCSc3ncn[nH]3)CC2)cc1
InChIInChI=1S/C15H21N5S/c1-13-2-4-14(5-3-13)20-8-6-19(7-9-20)10-11-21-15-16-12-17-18-15/h2-5,12H,6-11H2,1H3,(H,16,17,18)
InChIKeyYWAIKNPHSVZRDO-UHFFFAOYSA-N
MW303.44 g/mol
LogP2.03
Rot. Bonds5

About 1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine

1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine (PubChem CID 67871463) has the molecular formula C15H21N5S and a molecular weight of 303.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine
PubChem CID67871463
Molecular FormulaC15H21N5S
Molecular Weight303.44 g/mol
Exact Mass303.15
IUPAC Name1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine
SMILESCc1ccc(N2CCN(CCSc3ncn[nH]3)CC2)cc1
InChIInChI=1S/C15H21N5S/c1-13-2-4-14(5-3-13)20-8-6-19(7-9-20)10-11-21-15-16-12-17-18-15/h2-5,12H,6-11H2,1H3,(H,16,17,18)
InChIKeyYWAIKNPHSVZRDO-UHFFFAOYSA-N
XLogP2.03
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine
CID 171622315
1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
CID 135217005
1-(4-methyl-2-pyridinyl)-4-[2-[(4-methyl-2-pyridinyl)sulfanyl]ethyl]piperazine
CID 162408039
N-[2-[4-(4-methylphenyl)piperazin-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 118857776
4-[2-(4-methylphenyl)sulfanylethyl]morpholine
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1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine
CID 19958485
1-[2-(4-tert-butylpiperidin-1-yl)ethyl]-4-(4-methylphenyl)piperazine
CID 171069605
1-(4-methylphenyl)sulfonyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide
CID 100798768
2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
CID 82113708
1-(5-methyl-2-pyridinyl)-4-(2-methylsulfanylethyl)piperazine
CID 143774965
1-(2,2-diphenylethyl)-4-(4-methylphenyl)piperazine
CID 90145475
4-methyl-2-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-1H-pyrimidin-6-one
CID 135985971

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine?
The IUPAC name of 1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine (CID 67871463) is 1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine.
What is the SMILES notation for 1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine?
The canonical SMILES for 1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine is Cc1ccc(N2CCN(CCSc3ncn[nH]3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine?
The InChIKey is YWAIKNPHSVZRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5S/c1-13-2-4-14(5-3-13)20-8-6-19(7-9-20)10-11-21-15-16-12-17-18-15/h2-5,12H,6-11H2,1H3,(H,16,17,18).
What are the key properties of 1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine?
1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine has a molecular weight of 303.44 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine is sourced from PubChem (CID 67871463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).