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

C14H14N4S — CID 43740268

IUPACN-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
SMILESCc1ccc(CNc2ccc(-n3nccn3)cc2)s1
InChIInChI=1S/C14H14N4S/c1-11-2-7-14(19-11)10-15-12-3-5-13(6-4-12)18-16-8-9-17-18/h2-9,15H,10H2,1H3
InChIKeyYTJORENCVYIKFA-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.25
Rot. Bonds4

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

N-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline (PubChem CID 43740268) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
PubChem CID43740268
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
SMILESCc1ccc(CNc2ccc(-n3nccn3)cc2)s1
InChIInChI=1S/C14H14N4S/c1-11-2-7-14(19-11)10-15-12-3-5-13(6-4-12)18-16-8-9-17-18/h2-9,15H,10H2,1H3
InChIKeyYTJORENCVYIKFA-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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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline (CID 43740268) is N-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline is Cc1ccc(CNc2ccc(-n3nccn3)cc2)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline?
The InChIKey is YTJORENCVYIKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-11-2-7-14(19-11)10-15-12-3-5-13(6-4-12)18-16-8-9-17-18/h2-9,15H,10H2,1H3.
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-yl)aniline?
N-[(5-methylthiophen-2-yl)methyl]-4-(triazol-2-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]-4-(triazol-2-yl)aniline is sourced from PubChem (CID 43740268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).