1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine

C13H18ClN5S — CID 103400516

IUPAC1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(c2n[nH]c(-c3scc(C)c3Cl)n2)CC1
InChIInChI=1S/C13H18ClN5S/c1-8-7-20-11(10(8)14)12-16-13(18-17-12)19-5-3-9(15-2)4-6-19/h7,9,15H,3-6H2,1-2H3,(H,16,17,18)
InChIKeySIAIEXOPSCSEQH-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.68
Rot. Bonds3

About 1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine

1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine (PubChem CID 103400516) has the molecular formula C13H18ClN5S and a molecular weight of 311.84 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
PubChem CID103400516
Molecular FormulaC13H18ClN5S
Molecular Weight311.84 g/mol
Exact Mass311.10
IUPAC Name1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(c2n[nH]c(-c3scc(C)c3Cl)n2)CC1
InChIInChI=1S/C13H18ClN5S/c1-8-7-20-11(10(8)14)12-16-13(18-17-12)19-5-3-9(15-2)4-6-19/h7,9,15H,3-6H2,1-2H3,(H,16,17,18)
InChIKeySIAIEXOPSCSEQH-UHFFFAOYSA-N
XLogP2.68
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine with MolForge

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Related Compounds

1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
CID 103400511
1-[5-(5-iodothiophen-3-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800470
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800385
3-fluoro-2-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
CID 136678085
1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800349
1-[5-(2-ethylphenyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800340
[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800729
[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]methanol
CID 102800344
1-[5-(3-bicyclo[3.1.0]hexanyl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800438
3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
CID 102800422
1-[5-[(2-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 102800246
[1-[5-(4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800545

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine (CID 103400516) is 1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine is CNC1CCN(c2n[nH]c(-c3scc(C)c3Cl)n2)CC1.
What is the InChIKey of 1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine?
The InChIKey is SIAIEXOPSCSEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5S/c1-8-7-20-11(10(8)14)12-16-13(18-17-12)19-5-3-9(15-2)4-6-19/h7,9,15H,3-6H2,1-2H3,(H,16,17,18).
What are the key properties of 1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine?
1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine has a molecular weight of 311.84 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 103400516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).