2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole

C22H23N5S2 — CID 46516089

IUPAC2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCCCn1c(SCc2csc(-c3ccc(CC)cc3)n2)nnc1-c1ccncc1
InChIInChI=1S/C22H23N5S2/c1-3-13-27-20(17-9-11-23-12-10-17)25-26-22(27)29-15-19-14-28-21(24-19)18-7-5-16(4-2)6-8-18/h5-12,14H,3-4,13,15H2,1-2H3
InChIKeyOTPFPKNJOGHHQK-UHFFFAOYSA-N
MW421.60 g/mol
LogP5.73
Rot. Bonds8

About 2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole

2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 46516089) has the molecular formula C22H23N5S2 and a molecular weight of 421.60 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID46516089
Molecular FormulaC22H23N5S2
Molecular Weight421.60 g/mol
Exact Mass421.14
IUPAC Name2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCCCn1c(SCc2csc(-c3ccc(CC)cc3)n2)nnc1-c1ccncc1
InChIInChI=1S/C22H23N5S2/c1-3-13-27-20(17-9-11-23-12-10-17)25-26-22(27)29-15-19-14-28-21(24-19)18-7-5-16(4-2)6-8-18/h5-12,14H,3-4,13,15H2,1-2H3
InChIKeyOTPFPKNJOGHHQK-UHFFFAOYSA-N
XLogP5.73
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole with MolForge

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Related Compounds

2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 30760056
2-propyl-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 134001001
2-(4-methylphenyl)-4-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 19725754
4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 17401757
2-(4-methylphenyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 4817827
4-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 30764305
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31393737
2-(4-ethylphenyl)-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-thiazole
CID 8565023
4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole
CID 30758253
N-(4-ethylphenyl)-N-[4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 55578534
3-[(4-methylphenyl)methylsulfanyl]-5-phenyl-4-propyl-1,2,4-triazole
CID 126101832
2-(4-methoxyphenyl)-4-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 31103068

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (CID 46516089) is 2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is CCCn1c(SCc2csc(-c3ccc(CC)cc3)n2)nnc1-c1ccncc1.
What is the InChIKey of 2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is OTPFPKNJOGHHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5S2/c1-3-13-27-20(17-9-11-23-12-10-17)25-26-22(27)29-15-19-14-28-21(24-19)18-7-5-16(4-2)6-8-18/h5-12,14H,3-4,13,15H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 421.60 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46516089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).