5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

C19H15ClN6O3S — CID 91349606

About 5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 91349606) has the molecular formula C19H15ClN6O3S and a molecular weight of 442.89 g/mol. Its IUPAC name is 5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 91349606
• Molecular Formula: C19H15ClN6O3S
• Molecular Weight: 442.89 g/mol
• Exact Mass: 442.06
• IUPAC Name: 5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide
• SMILES: Cn1c(=O)[nH]cc(-c2ccc(-n3cc(CNC(=O)c4ccc(Cl)s4)nn3)cc2)c1=O
• InChI: InChI=1S/C19H15ClN6O3S/c1-25-18(28)14(9-22-19(25)29)11-2-4-13(5-3-11)26-10-12(23-24-26)8-21-17(27)15-6-7-16(20)30-15/h2-7,9-10H,8H2,1H3,(H,21,27)(H,22,29)
• InChIKey: YDPXRFTVOADUKL-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 114.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.89
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide (CID 91349606) is 5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is Cn1c(=O)[nH]cc(-c2ccc(-n3cc(CNC(=O)c4ccc(Cl)s4)nn3)cc2)c1=O.

What is the InChIKey of 5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?

The InChIKey is YDPXRFTVOADUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O3S/c1-25-18(28)14(9-22-19(25)29)11-2-4-13(5-3-11)26-10-12(23-24-26)8-21-17(27)15-6-7-16(20)30-15/h2-7,9-10H,8H2,1H3,(H,21,27)(H,22,29).

What are the key properties of 5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide?

5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 442.89 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[1-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)phenyl]triazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 91349606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).