4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole

C18H17N5OS — CID 8962445

IUPAC4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(-c3cc(C)n(-c4ncn[nH]4)c3C)cs2)cc1
InChIInChI=1S/C18H17N5OS/c1-11-8-15(12(2)23(11)18-19-10-20-22-18)16-9-25-17(21-16)13-4-6-14(24-3)7-5-13/h4-10H,1-3H3,(H,19,20,22)
InChIKeyJVJZZNYJMRQHAW-UHFFFAOYSA-N
MW351.44 g/mol
LogP4.01
Rot. Bonds4

About 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole

4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 8962445) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole
PubChem CID8962445
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(-c3cc(C)n(-c4ncn[nH]4)c3C)cs2)cc1
InChIInChI=1S/C18H17N5OS/c1-11-8-15(12(2)23(11)18-19-10-20-22-18)16-9-25-17(21-16)13-4-6-14(24-3)7-5-13/h4-10H,1-3H3,(H,19,20,22)
InChIKeyJVJZZNYJMRQHAW-UHFFFAOYSA-N
XLogP4.01
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole (CID 8962445) is 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole is COc1ccc(-c2nc(-c3cc(C)n(-c4ncn[nH]4)c3C)cs2)cc1.
What is the InChIKey of 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is JVJZZNYJMRQHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-11-8-15(12(2)23(11)18-19-10-20-22-18)16-9-25-17(21-16)13-4-6-14(24-3)7-5-13/h4-10H,1-3H3,(H,19,20,22).
What are the key properties of 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole?
4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 351.44 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 8962445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).