1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

C31H35N7OS2 — CID 56834472

About 1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea

1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (PubChem CID 56834472) has the molecular formula C31H35N7OS2 and a molecular weight of 585.80 g/mol. Its IUPAC name is 1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
• PubChem CID: 56834472
• Molecular Formula: C31H35N7OS2
• Molecular Weight: 585.80 g/mol
• Exact Mass: 585.23
• IUPAC Name: 1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
• SMILES: CSCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)n(-c2ccccc2)n1
• InChI: InChI=1S/C31H35N7OS2/c1-21(2)29-35-34-27-16-15-24(19-37(27)29)41-25-14-10-9-11-22(25)18-32-30(39)33-28-17-26(31(3,4)20-40-5)36-38(28)23-12-7-6-8-13-23/h6-17,19,21H,18,20H2,1-5H3,(H2,32,33,39)
• InChIKey: VWIZGNMFQAIFIE-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 89.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.80
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?

The IUPAC name of 1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (CID 56834472) is 1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea.

What is the SMILES notation for 1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?

The canonical SMILES for 1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is CSCC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(C(C)C)n3c2)n(-c2ccccc2)n1.

What is the InChIKey of 1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?

The InChIKey is VWIZGNMFQAIFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7OS2/c1-21(2)29-35-34-27-16-15-24(19-37(27)29)41-25-14-10-9-11-22(25)18-32-30(39)33-28-17-26(31(3,4)20-40-5)36-38(28)23-12-7-6-8-13-23/h6-17,19,21H,18,20H2,1-5H3,(H2,32,33,39).

What are the key properties of 1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?

1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea has a molecular weight of 585.80 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-phenylpyrazol-5-yl]-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is sourced from PubChem (CID 56834472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).