N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine

C17H15N5OS3 — CID 9220646

IUPACN-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(Nc2nc(CSc3n[nH]c(-c4cccs4)n3)cs2)cc1
InChIInChI=1S/C17H15N5OS3/c1-23-13-6-4-11(5-7-13)18-16-19-12(9-25-16)10-26-17-20-15(21-22-17)14-3-2-8-24-14/h2-9H,10H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyHCPCCINPWAEHTP-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.03
Rot. Bonds7

About N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine

N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine (PubChem CID 9220646) has the molecular formula C17H15N5OS3 and a molecular weight of 401.54 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
PubChem CID9220646
Molecular FormulaC17H15N5OS3
Molecular Weight401.54 g/mol
Exact Mass401.04
IUPAC NameN-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(Nc2nc(CSc3n[nH]c(-c4cccs4)n3)cs2)cc1
InChIInChI=1S/C17H15N5OS3/c1-23-13-6-4-11(5-7-13)18-16-19-12(9-25-16)10-26-17-20-15(21-22-17)14-3-2-8-24-14/h2-9H,10H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyHCPCCINPWAEHTP-UHFFFAOYSA-N
XLogP5.03
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 112783621
2-propan-2-yl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 56808787
2-ethyl-4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 86918636
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 7896504
2-(4-propan-2-ylphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 7857274
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-propyl-1,3-thiazole
CID 46531093
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7896474
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 18775053
2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 112783626
3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 2427019
3-[(3-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
CID 7857275
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole
CID 30787413

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The IUPAC name of N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine (CID 9220646) is N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine is COc1ccc(Nc2nc(CSc3n[nH]c(-c4cccs4)n3)cs2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The InChIKey is HCPCCINPWAEHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS3/c1-23-13-6-4-11(5-7-13)18-16-19-12(9-25-16)10-26-17-20-15(21-22-17)14-3-2-8-24-14/h2-9H,10H2,1H3,(H,18,19)(H,20,21,22).
What are the key properties of N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine has a molecular weight of 401.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 9220646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).