N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline

C15H15ClN4S — CID 43738659

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCC(Nc1cccc(-c2nncn2C)c1)c1ccc(Cl)s1
InChIInChI=1S/C15H15ClN4S/c1-10(13-6-7-14(16)21-13)18-12-5-3-4-11(8-12)15-19-17-9-20(15)2/h3-10,18H,1-2H3
InChIKeyHKBXSQMSGCRJRY-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.37
Rot. Bonds4

About N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline

N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 43738659) has the molecular formula C15H15ClN4S and a molecular weight of 318.83 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID43738659
Molecular FormulaC15H15ClN4S
Molecular Weight318.83 g/mol
Exact Mass318.07
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCC(Nc1cccc(-c2nncn2C)c1)c1ccc(Cl)s1
InChIInChI=1S/C15H15ClN4S/c1-10(13-6-7-14(16)21-13)18-12-5-3-4-11(8-12)15-19-17-9-20(15)2/h3-10,18H,1-2H3
InChIKeyHKBXSQMSGCRJRY-UHFFFAOYSA-N
XLogP4.37
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methyl-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylethyl)aniline
CID 43738674
N-(3-methylbutan-2-yl)-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 43738672
N-[1-(2-methylpyrazol-3-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 106757445
N-(1-cyclopentylethyl)-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 62634097
N-(dicyclopropylmethyl)-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 43738680
N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 58709894
4-(4-methyl-1,2,4-triazol-3-yl)-N-(1-thiophen-2-ylethyl)aniline
CID 43686655
2-bromo-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
CID 114014321
N-[1-(5-chlorothiophen-2-yl)ethyl]pyridin-3-amine
CID 43438915
N-(2,2-dimethylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 61326180
2-amino-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide;hydrochloride
CID 119293663
4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methylbenzene-1,4-diamine
CID 54954956

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline (CID 43738659) is N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline is CC(Nc1cccc(-c2nncn2C)c1)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is HKBXSQMSGCRJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4S/c1-10(13-6-7-14(16)21-13)18-12-5-3-4-11(8-12)15-19-17-9-20(15)2/h3-10,18H,1-2H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline?
N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 318.83 g/mol, XLogP of 4.37, 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]-3-(4-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 43738659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).