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

C13H11ClN4S — CID 43740271

IUPACN-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
SMILESClc1ccc(CNc2ccc(-n3nccn3)cc2)s1
InChIInChI=1S/C13H11ClN4S/c14-13-6-5-12(19-13)9-15-10-1-3-11(4-2-10)18-16-7-8-17-18/h1-8,15H,9H2
InChIKeyKXSJCDOUNLGAAV-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.59
Rot. Bonds4

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

N-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline (PubChem CID 43740271) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
PubChem CID43740271
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline
SMILESClc1ccc(CNc2ccc(-n3nccn3)cc2)s1
InChIInChI=1S/C13H11ClN4S/c14-13-6-5-12(19-13)9-15-10-1-3-11(4-2-10)18-16-7-8-17-18/h1-8,15H,9H2
InChIKeyKXSJCDOUNLGAAV-UHFFFAOYSA-N
XLogP3.59
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline (CID 43740271) is N-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline is Clc1ccc(CNc2ccc(-n3nccn3)cc2)s1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline?
The InChIKey is KXSJCDOUNLGAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c14-13-6-5-12(19-13)9-15-10-1-3-11(4-2-10)18-16-7-8-17-18/h1-8,15H,9H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline?
N-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline has a molecular weight of 290.78 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-4-(triazol-2-yl)aniline is sourced from PubChem (CID 43740271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).