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

C16H18N4S — CID 43740263

IUPACN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline
SMILESCc1cc(C(C)Nc2ccc(-n3nccn3)cc2)c(C)s1
InChIInChI=1S/C16H18N4S/c1-11-10-16(13(3)21-11)12(2)19-14-4-6-15(7-5-14)20-17-8-9-18-20/h4-10,12,19H,1-3H3
InChIKeyCKNMLESSNLTHNO-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.12
Rot. Bonds4

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

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline (PubChem CID 43740263) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline.

Molecular Properties

Compound NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline
PubChem CID43740263
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC NameN-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline
SMILESCc1cc(C(C)Nc2ccc(-n3nccn3)cc2)c(C)s1
InChIInChI=1S/C16H18N4S/c1-11-10-16(13(3)21-11)12(2)19-14-4-6-15(7-5-14)20-17-8-9-18-20/h4-10,12,19H,1-3H3
InChIKeyCKNMLESSNLTHNO-UHFFFAOYSA-N
XLogP4.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline?
The IUPAC name of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline (CID 43740263) is N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline.
What is the SMILES notation for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline?
The canonical SMILES for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline is Cc1cc(C(C)Nc2ccc(-n3nccn3)cc2)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline?
The InChIKey is CKNMLESSNLTHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-11-10-16(13(3)21-11)12(2)19-14-4-6-15(7-5-14)20-17-8-9-18-20/h4-10,12,19H,1-3H3.
What are the key properties of N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline?
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline has a molecular weight of 298.42 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(triazol-2-yl)aniline is sourced from PubChem (CID 43740263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).