N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline

C14H13ClN4S — CID 43676135

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline
SMILESCC(Nc1ccccc1-n1ccnn1)c1ccc(Cl)s1
InChIInChI=1S/C14H13ClN4S/c1-10(13-6-7-14(15)20-13)17-11-4-2-3-5-12(11)19-9-8-16-18-19/h2-10,17H,1H3
InChIKeyNODBVKSMSIKOFJ-UHFFFAOYSA-N
MW304.81 g/mol
LogP4.16
Rot. Bonds4

About N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline

N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline (PubChem CID 43676135) has the molecular formula C14H13ClN4S and a molecular weight of 304.81 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline
PubChem CID43676135
Molecular FormulaC14H13ClN4S
Molecular Weight304.81 g/mol
Exact Mass304.05
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline
SMILESCC(Nc1ccccc1-n1ccnn1)c1ccc(Cl)s1
InChIInChI=1S/C14H13ClN4S/c1-10(13-6-7-14(15)20-13)17-11-4-2-3-5-12(11)19-9-8-16-18-19/h2-10,17H,1H3
InChIKeyNODBVKSMSIKOFJ-UHFFFAOYSA-N
XLogP4.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.81
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline (CID 43676135) is N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline is CC(Nc1ccccc1-n1ccnn1)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline?
The InChIKey is NODBVKSMSIKOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4S/c1-10(13-6-7-14(15)20-13)17-11-4-2-3-5-12(11)19-9-8-16-18-19/h2-10,17H,1H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline?
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline has a molecular weight of 304.81 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(triazol-1-yl)aniline is sourced from PubChem (CID 43676135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).