N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline

C14H13ClN4S — CID 167803623

IUPACN-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESClc1cscc1CNc1cccc(Cn2cncn2)c1
InChIInChI=1S/C14H13ClN4S/c15-14-8-20-7-12(14)5-17-13-3-1-2-11(4-13)6-19-10-16-9-18-19/h1-4,7-10,17H,5-6H2
InChIKeyKDCDCOROLBGHLM-UHFFFAOYSA-N
MW304.81 g/mol
LogP3.65
Rot. Bonds5

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

N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 167803623) has the molecular formula C14H13ClN4S and a molecular weight of 304.81 g/mol. Its IUPAC name is N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID167803623
Molecular FormulaC14H13ClN4S
Molecular Weight304.81 g/mol
Exact Mass304.05
IUPAC NameN-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESClc1cscc1CNc1cccc(Cn2cncn2)c1
InChIInChI=1S/C14H13ClN4S/c15-14-8-20-7-12(14)5-17-13-3-1-2-11(4-13)6-19-10-16-9-18-19/h1-4,7-10,17H,5-6H2
InChIKeyKDCDCOROLBGHLM-UHFFFAOYSA-N
XLogP3.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.81
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866352
N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866209
N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62345734
N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62084839
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 102834607
N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866198
N-[(3-fluorophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673353
N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673352
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62446622
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine
CID 62446621
N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866327

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline (CID 167803623) is N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline is Clc1cscc1CNc1cccc(Cn2cncn2)c1.
What is the InChIKey of N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is KDCDCOROLBGHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4S/c15-14-8-20-7-12(14)5-17-13-3-1-2-11(4-13)6-19-10-16-9-18-19/h1-4,7-10,17H,5-6H2.
What are the key properties of N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 304.81 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 167803623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).