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

C15H16N4S — CID 60936009

IUPACN-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(NCc3ccc(C)s3)c2)n[nH]1
InChIInChI=1S/C15H16N4S/c1-10-6-7-14(20-10)9-16-13-5-3-4-12(8-13)15-17-11(2)18-19-15/h3-8,16H,9H2,1-2H3,(H,17,18,19)
InChIKeyYIGFTAZZWFQHAH-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.76
Rot. Bonds4

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

N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 60936009) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID60936009
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(NCc3ccc(C)s3)c2)n[nH]1
InChIInChI=1S/C15H16N4S/c1-10-6-7-14(20-10)9-16-13-5-3-4-12(8-13)15-17-11(2)18-19-15/h3-8,16H,9H2,1-2H3,(H,17,18,19)
InChIKeyYIGFTAZZWFQHAH-UHFFFAOYSA-N
XLogP3.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 54865266
N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935634
N-(1,3-benzodioxol-4-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 78893982
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrol-2-ylmethyl)aniline
CID 55060219
N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935760
N-[(3-bromothiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 115380193
N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935874
N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 62741560
N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 66412154
N-(2-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 54865337
N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935756
N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 106675384

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 60936009) is N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2cccc(NCc3ccc(C)s3)c2)n[nH]1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is YIGFTAZZWFQHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-10-6-7-14(20-10)9-16-13-5-3-4-12(8-13)15-17-11(2)18-19-15/h3-8,16H,9H2,1-2H3,(H,17,18,19).
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 284.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 60936009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).