[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine

C13H18ClN5S — CID 102799525

IUPAC[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine
SMILESCC1(CN)CCCN(c2n[nH]c(-c3sccc3Cl)n2)C1
InChIInChI=1S/C13H18ClN5S/c1-13(7-15)4-2-5-19(8-13)12-16-11(17-18-12)10-9(14)3-6-20-10/h3,6H,2,4-5,7-8,15H2,1H3,(H,16,17,18)
InChIKeyXBSJFNDBANSDHI-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.75
Rot. Bonds3

About [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine

[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine (PubChem CID 102799525) has the molecular formula C13H18ClN5S and a molecular weight of 311.84 g/mol. Its IUPAC name is [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine
PubChem CID102799525
Molecular FormulaC13H18ClN5S
Molecular Weight311.84 g/mol
Exact Mass311.10
IUPAC Name[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine
SMILESCC1(CN)CCCN(c2n[nH]c(-c3sccc3Cl)n2)C1
InChIInChI=1S/C13H18ClN5S/c1-13(7-15)4-2-5-19(8-13)12-16-11(17-18-12)10-9(14)3-6-20-10/h3,6H,2,4-5,7-8,15H2,1H3,(H,16,17,18)
InChIKeyXBSJFNDBANSDHI-UHFFFAOYSA-N
XLogP2.75
TPSA70.83 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 ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine
CID 102799405
[1-[5-(2-chlorofuran-3-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine
CID 106683947
[1-[5-(5-chloro-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine
CID 102799577
[3-methyl-1-[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799486
[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800729
[3-methyl-1-[5-(3-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799542
[3-methyl-1-[5-(5-methyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799440
[3-methyl-1-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799408
[1-[5-(3-chloro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-methylpiperidin-4-yl]methanamine
CID 102800974
[3-methyl-1-[5-(2-pyrrolidin-1-ylethyl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799576
[3-methyl-1-[5-(5-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799581
[3-methyl-1-[5-(5-methyloxolan-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799449

Frequently Asked Questions

What is the IUPAC name of [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine?
The IUPAC name of [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine (CID 102799525) is [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine.
What is the SMILES notation for [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine?
The canonical SMILES for [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine is CC1(CN)CCCN(c2n[nH]c(-c3sccc3Cl)n2)C1.
What is the InChIKey of [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine?
The InChIKey is XBSJFNDBANSDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5S/c1-13(7-15)4-2-5-19(8-13)12-16-11(17-18-12)10-9(14)3-6-20-10/h3,6H,2,4-5,7-8,15H2,1H3,(H,16,17,18).
What are the key properties of [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine?
[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine has a molecular weight of 311.84 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine is sourced from PubChem (CID 102799525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).