N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline

C16H12ClN5OS — CID 168581377

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline
SMILESClc1ncc(CNc2ccc(-c3n[nH]c(-c4ccco4)n3)cc2)s1
InChIInChI=1S/C16H12ClN5OS/c17-16-19-9-12(24-16)8-18-11-5-3-10(4-6-11)14-20-15(22-21-14)13-2-1-7-23-13/h1-7,9,18H,8H2,(H,20,21,22)
InChIKeyYVIRETIJYSEHQM-UHFFFAOYSA-N
MW357.83 g/mol
LogP4.45
Rot. Bonds5

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 168581377) has the molecular formula C16H12ClN5OS and a molecular weight of 357.83 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID168581377
Molecular FormulaC16H12ClN5OS
Molecular Weight357.83 g/mol
Exact Mass357.05
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline
SMILESClc1ncc(CNc2ccc(-c3n[nH]c(-c4ccco4)n3)cc2)s1
InChIInChI=1S/C16H12ClN5OS/c17-16-19-9-12(24-16)8-18-11-5-3-10(4-6-11)14-20-15(22-21-14)13-2-1-7-23-13/h1-7,9,18H,8H2,(H,20,21,22)
InChIKeyYVIRETIJYSEHQM-UHFFFAOYSA-N
XLogP4.45
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.83
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]aniline
CID 168584476
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-quinolin-3-ylaniline
CID 168581849
ethane;5-(furan-2-yl)-3-[3-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 144664757
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenyl)aniline
CID 168582409
3-[4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346021
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid
CID 168583966
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(difluoromethyl)aniline
CID 168580395
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline
CID 168583829
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
CID 39734358
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 168581662

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline (CID 168581377) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline is Clc1ncc(CNc2ccc(-c3n[nH]c(-c4ccco4)n3)cc2)s1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is YVIRETIJYSEHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5OS/c17-16-19-9-12(24-16)8-18-11-5-3-10(4-6-11)14-20-15(22-21-14)13-2-1-7-23-13/h1-7,9,18H,8H2,(H,20,21,22).
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 357.83 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 168581377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).