5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole

C15H14Cl2N4O3 — CID 136948443

IUPAC5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole
SMILESCOc1ccc(-c2c(Cl)[nH]c(-c3ncn[nH]3)c2Cl)c(OC)c1OC
InChIInChI=1S/C15H14Cl2N4O3/c1-22-8-5-4-7(12(23-2)13(8)24-3)9-10(16)11(20-14(9)17)15-18-6-19-21-15/h4-6,20H,1-3H3,(H,18,19,21)
InChIKeyWBRLHVQQYKHSSC-UHFFFAOYSA-N
MW369.21 g/mol
LogP3.80
Rot. Bonds5

About 5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole

5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole (PubChem CID 136948443) has the molecular formula C15H14Cl2N4O3 and a molecular weight of 369.21 g/mol. Its IUPAC name is 5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole
PubChem CID136948443
Molecular FormulaC15H14Cl2N4O3
Molecular Weight369.21 g/mol
Exact Mass368.04
IUPAC Name5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole
SMILESCOc1ccc(-c2c(Cl)[nH]c(-c3ncn[nH]3)c2Cl)c(OC)c1OC
InChIInChI=1S/C15H14Cl2N4O3/c1-22-8-5-4-7(12(23-2)13(8)24-3)9-10(16)11(20-14(9)17)15-18-6-19-21-15/h4-6,20H,1-3H3,(H,18,19,21)
InChIKeyWBRLHVQQYKHSSC-UHFFFAOYSA-N
XLogP3.80
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole (CID 136948443) is 5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole is COc1ccc(-c2c(Cl)[nH]c(-c3ncn[nH]3)c2Cl)c(OC)c1OC.
What is the InChIKey of 5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole?
The InChIKey is WBRLHVQQYKHSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O3/c1-22-8-5-4-7(12(23-2)13(8)24-3)9-10(16)11(20-14(9)17)15-18-6-19-21-15/h4-6,20H,1-3H3,(H,18,19,21).
What are the key properties of 5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole?
5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole has a molecular weight of 369.21 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dichloro-4-(2,3,4-trimethoxyphenyl)-1H-pyrrol-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 136948443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).