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

C14H14N4S — CID 43691900

IUPACN-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCc1ccc(CNc2cccc(-n3cnnc3)c2)s1
InChIInChI=1S/C14H14N4S/c1-11-5-6-14(19-11)8-15-12-3-2-4-13(7-12)18-9-16-17-10-18/h2-7,9-10,15H,8H2,1H3
InChIKeyCBBIZRYYQYDFDU-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.25
Rot. Bonds4

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

N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 43691900) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
PubChem CID43691900
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
SMILESCc1ccc(CNc2cccc(-n3cnnc3)c2)s1
InChIInChI=1S/C14H14N4S/c1-11-5-6-14(19-11)8-15-12-3-2-4-13(7-12)18-9-16-17-10-18/h2-7,9-10,15H,8H2,1H3
InChIKeyCBBIZRYYQYDFDU-UHFFFAOYSA-N
XLogP3.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 102832473
N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691916
1-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]imidazolidin-2-one
CID 43696383
N-[(2-ethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62391060
2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol
CID 115904248
N-[(1-methylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62129273
N-[3-[(5-methylthiophen-2-yl)methylamino]phenyl]methanesulfonamide
CID 28731496
N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691927
N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
CID 43738809
N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43691963
N-pentyl-3-(1,2,4-triazol-4-yl)aniline
CID 43691893
3-[(5-methylthiophen-2-yl)methylamino]benzenesulfonamide
CID 28614899

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline (CID 43691900) is N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline is Cc1ccc(CNc2cccc(-n3cnnc3)c2)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is CBBIZRYYQYDFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-11-5-6-14(19-11)8-15-12-3-2-4-13(7-12)18-9-16-17-10-18/h2-7,9-10,15H,8H2,1H3.
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline?
N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 270.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 43691900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).