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

C20H25N5OS — CID 10045509

IUPAC1-propan-2-yl-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCC(C)NC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
InChIInChI=1S/C20H25N5OS/c1-13(2)19-24-23-18-10-9-16(12-25(18)19)27-17-8-6-5-7-15(17)11-21-20(26)22-14(3)4/h5-10,12-14H,11H2,1-4H3,(H2,21,22,26)
InChIKeyRFWIURDPWWFHQV-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.21
Rot. Bonds6

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

1-propan-2-yl-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (PubChem CID 10045509) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-propan-2-yl-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-propan-2-yl-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
PubChem CID10045509
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name1-propan-2-yl-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea
SMILESCC(C)NC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1
InChIInChI=1S/C20H25N5OS/c1-13(2)19-24-23-18-10-9-16(12-25(18)19)27-17-8-6-5-7-15(17)11-21-20(26)22-14(3)4/h5-10,12-14H,11H2,1-4H3,(H2,21,22,26)
InChIKeyRFWIURDPWWFHQV-UHFFFAOYSA-N
XLogP4.21
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-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-propan-2-yl-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea (CID 10045509) is 1-propan-2-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-propan-2-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-propan-2-yl-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea is CC(C)NC(=O)NCc1ccccc1Sc1ccc2nnc(C(C)C)n2c1.
What is the InChIKey of 1-propan-2-yl-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
The InChIKey is RFWIURDPWWFHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-13(2)19-24-23-18-10-9-16(12-25(18)19)27-17-8-6-5-7-15(17)11-21-20(26)22-14(3)4/h5-10,12-14H,11H2,1-4H3,(H2,21,22,26).
What are the key properties of 1-propan-2-yl-3-[[2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl]urea?
1-propan-2-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 383.52 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-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 10045509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).