1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine

C14H20ClN5S — CID 103400511

IUPAC1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
SMILESCc1csc(-c2nc(N3CCC(C(C)N)CC3)n[nH]2)c1Cl
InChIInChI=1S/C14H20ClN5S/c1-8-7-21-12(11(8)15)13-17-14(19-18-13)20-5-3-10(4-6-20)9(2)16/h7,9-10H,3-6,16H2,1-2H3,(H,17,18,19)
InChIKeyNPDVIRGTOKMBAP-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.06
Rot. Bonds3

About 1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine

1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine (PubChem CID 103400511) has the molecular formula C14H20ClN5S and a molecular weight of 325.87 g/mol. Its IUPAC name is 1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
PubChem CID103400511
Molecular FormulaC14H20ClN5S
Molecular Weight325.87 g/mol
Exact Mass325.11
IUPAC Name1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
SMILESCc1csc(-c2nc(N3CCC(C(C)N)CC3)n[nH]2)c1Cl
InChIInChI=1S/C14H20ClN5S/c1-8-7-21-12(11(8)15)13-17-14(19-18-13)20-5-3-10(4-6-20)9(2)16/h7,9-10H,3-6,16H2,1-2H3,(H,17,18,19)
InChIKeyNPDVIRGTOKMBAP-UHFFFAOYSA-N
XLogP3.06
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]-N-methylpiperidin-4-amine
CID 103400516
1-[1-[5-(4-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
CID 102799213
1-[1-[5-(4-iodophenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
CID 102799263
1-[1-[5-(2,5-dimethylfuran-3-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
CID 102799118
3-[3-[4-(1-aminoethyl)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]phenol
CID 102799233
1-[1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
CID 102799146
[1-[5-(3-chlorothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800729
1-[1-[5-(oxan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
CID 102799155
[1-[5-(4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methanamine
CID 102800545
1-[1-(5-heptyl-1H-1,2,4-triazol-3-yl)piperidin-4-yl]ethanamine
CID 102799158
1-[1-[5-[2-(dimethylamino)ethyl]-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
CID 102799212
1-[1-(4-ethyl-1,3-thiazol-2-yl)piperidin-4-yl]ethanamine
CID 63595044

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
The IUPAC name of 1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine (CID 103400511) is 1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
The canonical SMILES for 1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine is Cc1csc(-c2nc(N3CCC(C(C)N)CC3)n[nH]2)c1Cl.
What is the InChIKey of 1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
The InChIKey is NPDVIRGTOKMBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5S/c1-8-7-21-12(11(8)15)13-17-14(19-18-13)20-5-3-10(4-6-20)9(2)16/h7,9-10H,3-6,16H2,1-2H3,(H,17,18,19).
What are the key properties of 1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine?
1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine has a molecular weight of 325.87 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(3-chloro-4-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine is sourced from PubChem (CID 103400511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).