2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine

C10H13ClN4S — CID 141412777

IUPAC2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1cnc(-c2cscc2Cl)n1
InChIInChI=1S/C10H13ClN4S/c1-14(2)3-4-15-7-12-10(13-15)8-5-16-6-9(8)11/h5-7H,3-4H2,1-2H3
InChIKeyFVJURMSNTXIIAE-UHFFFAOYSA-N
MW256.76 g/mol
LogP2.22
Rot. Bonds4

About 2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine

2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine (PubChem CID 141412777) has the molecular formula C10H13ClN4S and a molecular weight of 256.76 g/mol. Its IUPAC name is 2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine
PubChem CID141412777
Molecular FormulaC10H13ClN4S
Molecular Weight256.76 g/mol
Exact Mass256.05
IUPAC Name2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine
SMILESCN(C)CCn1cnc(-c2cscc2Cl)n1
InChIInChI=1S/C10H13ClN4S/c1-14(2)3-4-15-7-12-10(13-15)8-5-16-6-9(8)11/h5-7H,3-4H2,1-2H3
InChIKeyFVJURMSNTXIIAE-UHFFFAOYSA-N
XLogP2.22
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine (CID 141412777) is 2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine is CN(C)CCn1cnc(-c2cscc2Cl)n1.
What is the InChIKey of 2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is FVJURMSNTXIIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4S/c1-14(2)3-4-15-7-12-10(13-15)8-5-16-6-9(8)11/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine?
2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 256.76 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorothiophen-3-yl)-1,2,4-triazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 141412777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).