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

C23H25N5S2 — CID 30760056

IUPAC2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCCCn1c(SCc2csc(-c3ccc(C(C)C)cc3)n2)nnc1-c1ccncc1
InChIInChI=1S/C23H25N5S2/c1-4-13-28-21(18-9-11-24-12-10-18)26-27-23(28)30-15-20-14-29-22(25-20)19-7-5-17(6-8-19)16(2)3/h5-12,14,16H,4,13,15H2,1-3H3
InChIKeyKISQMLBCJYPMJT-UHFFFAOYSA-N
MW435.62 g/mol
LogP6.29
Rot. Bonds8

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

2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 30760056) has the molecular formula C23H25N5S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID30760056
Molecular FormulaC23H25N5S2
Molecular Weight435.62 g/mol
Exact Mass435.16
IUPAC Name2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESCCCn1c(SCc2csc(-c3ccc(C(C)C)cc3)n2)nnc1-c1ccncc1
InChIInChI=1S/C23H25N5S2/c1-4-13-28-21(18-9-11-24-12-10-18)26-27-23(28)30-15-20-14-29-22(25-20)19-7-5-17(6-8-19)16(2)3/h5-12,14,16H,4,13,15H2,1-3H3
InChIKeyKISQMLBCJYPMJT-UHFFFAOYSA-N
XLogP6.29
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-ethylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 46516089
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-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-thiazole
CID 31393737
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-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 7866892
3-(furan-2-yl)-5-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7638270
4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 8723527
4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridin-2-yl-1,3-thiazole
CID 30758253
4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 18274726

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (CID 30760056) is 2-(4-propan-2-ylphenyl)-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-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is CCCn1c(SCc2csc(-c3ccc(C(C)C)cc3)n2)nnc1-c1ccncc1.
What is the InChIKey of 2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is KISQMLBCJYPMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5S2/c1-4-13-28-21(18-9-11-24-12-10-18)26-27-23(28)30-15-20-14-29-22(25-20)19-7-5-17(6-8-19)16(2)3/h5-12,14,16H,4,13,15H2,1-3H3.
What are the key properties of 2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 435.62 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenyl)-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 30760056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).