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

C12H16ClN5S — CID 102800729

IUPAC[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESNCC1CCN(c2n[nH]c(-c3sccc3Cl)n2)CC1
InChIInChI=1S/C12H16ClN5S/c13-9-3-6-19-10(9)11-15-12(17-16-11)18-4-1-8(7-14)2-5-18/h3,6,8H,1-2,4-5,7,14H2,(H,15,16,17)
InChIKeyKFRSHKMKPDDXIO-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.36
Rot. Bonds3

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

[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (PubChem CID 102800729) has the molecular formula C12H16ClN5S and a molecular weight of 297.81 g/mol. Its IUPAC name is [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
PubChem CID102800729
Molecular FormulaC12H16ClN5S
Molecular Weight297.81 g/mol
Exact Mass297.08
IUPAC Name[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
SMILESNCC1CCN(c2n[nH]c(-c3sccc3Cl)n2)CC1
InChIInChI=1S/C12H16ClN5S/c13-9-3-6-19-10(9)11-15-12(17-16-11)18-4-1-8(7-14)2-5-18/h3,6,8H,1-2,4-5,7,14H2,(H,15,16,17)
InChIKeyKFRSHKMKPDDXIO-UHFFFAOYSA-N
XLogP2.36
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-(aminomethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]-4-chlorophenol
CID 106500955
[1-[5-(4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800545
[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-3-methylpiperidin-3-yl]methanamine
CID 102799525
[1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800773
[1-[5-(3-ethylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-yl]methanamine
CID 102799797
[1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800626
[1-[5-(5-ethylfuran-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800681
[1-[5-(3-methyl-2-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800753
[1-[5-(3-fluoro-4-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800613
[1-[5-(2-bromo-6-fluorophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800788
[1-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methanamine
CID 102800666
[1-[5-(2,4-dimethyl-1,3-oxazol-5-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800764

Frequently Asked Questions

What is the IUPAC name of [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine (CID 102800729) is [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine is NCC1CCN(c2n[nH]c(-c3sccc3Cl)n2)CC1.
What is the InChIKey of [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
The InChIKey is KFRSHKMKPDDXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5S/c13-9-3-6-19-10(9)11-15-12(17-16-11)18-4-1-8(7-14)2-5-18/h3,6,8H,1-2,4-5,7,14H2,(H,15,16,17).
What are the key properties of [1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine?
[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine has a molecular weight of 297.81 g/mol, XLogP of 2.36, 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]piperidin-4-yl]methanamine is sourced from PubChem (CID 102800729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).