N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine

C21H19ClN4OS2 — CID 155197398

IUPACN-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine
SMILESCOc1ccccc1-n1c(NSCCc2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C21H19ClN4OS2/c1-27-18-6-3-2-5-17(18)26-20(19-7-4-13-28-19)23-24-21(26)25-29-14-12-15-8-10-16(22)11-9-15/h2-11,13H,12,14H2,1H3,(H,24,25)
InChIKeyBWRPSCFJRZIQTO-UHFFFAOYSA-N
MW443.00 g/mol
LogP5.96
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine

N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine (PubChem CID 155197398) has the molecular formula C21H19ClN4OS2 and a molecular weight of 443.00 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine
PubChem CID155197398
Molecular FormulaC21H19ClN4OS2
Molecular Weight443.00 g/mol
Exact Mass442.07
IUPAC NameN-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine
SMILESCOc1ccccc1-n1c(NSCCc2ccc(Cl)cc2)nnc1-c1cccs1
InChIInChI=1S/C21H19ClN4OS2/c1-27-18-6-3-2-5-17(18)26-20(19-7-4-13-28-19)23-24-21(26)25-29-14-12-15-8-10-16(22)11-9-15/h2-11,13H,12,14H2,1H3,(H,24,25)
InChIKeyBWRPSCFJRZIQTO-UHFFFAOYSA-N
XLogP5.96
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.00
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 157395774
N-[(4-chlorophenyl)methyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536793
N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(2-fluorophenyl)-1,2,4-triazol-3-amine
CID 142353965
4-(2-methoxyphenyl)-3-phenylmethoxy-5-thiophen-2-yl-1,2,4-triazole
CID 118541876
N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2,6-dimethoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-amine
CID 142359501
N-[1-(4-chlorophenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780431
4-[3-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-thiophen-2-yl-1,2,4-triazol-4-yl]-4-methoxyphenyl]morpholin-3-one
CID 160904397
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 41479770
3-benzylsulfanyl-4-(2-methoxy-5-methylphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 2400065
N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536817
3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazole
CID 112802930
2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16536791

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine (CID 155197398) is N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine is COc1ccccc1-n1c(NSCCc2ccc(Cl)cc2)nnc1-c1cccs1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine?
The InChIKey is BWRPSCFJRZIQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS2/c1-27-18-6-3-2-5-17(18)26-20(19-7-4-13-28-19)23-24-21(26)25-29-14-12-15-8-10-16(22)11-9-15/h2-11,13H,12,14H2,1H3,(H,24,25).
What are the key properties of N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine?
N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine has a molecular weight of 443.00 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethylsulfanyl]-4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 155197398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).