1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine

C12H22N4S — CID 77094309

IUPAC1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine
SMILESCSC(C)CCN1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C12H22N4S/c1-10(17-2)3-6-16-7-4-11(5-8-16)12-13-9-14-15-12/h9-11H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyHWFCUYMALUHKHR-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.13
Rot. Bonds5

About 1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine

1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine (PubChem CID 77094309) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine.

Molecular Properties

Compound Name1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine
PubChem CID77094309
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine
SMILESCSC(C)CCN1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C12H22N4S/c1-10(17-2)3-6-16-7-4-11(5-8-16)12-13-9-14-15-12/h9-11H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyHWFCUYMALUHKHR-UHFFFAOYSA-N
XLogP2.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine?
The IUPAC name of 1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine (CID 77094309) is 1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine.
What is the SMILES notation for 1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine?
The canonical SMILES for 1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine is CSC(C)CCN1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of 1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine?
The InChIKey is HWFCUYMALUHKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-10(17-2)3-6-16-7-4-11(5-8-16)12-13-9-14-15-12/h9-11H,3-8H2,1-2H3,(H,13,14,15).
What are the key properties of 1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine?
1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine has a molecular weight of 254.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylbutyl)-4-(1H-1,2,4-triazol-5-yl)piperidine is sourced from PubChem (CID 77094309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).