2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide

C19H27N5O2S — CID 46608831

IUPAC2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NC(C)C)nnc2N2CCOCC2)cc1
InChIInChI=1S/C19H27N5O2S/c1-13(2)20-17(25)15(4)27-19-22-21-18(23-9-11-26-12-10-23)24(19)16-7-5-14(3)6-8-16/h5-8,13,15H,9-12H2,1-4H3,(H,20,25)
InChIKeyGYIRAPZWSLAIAA-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.42
Rot. Bonds6

About 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide

2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide (PubChem CID 46608831) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
PubChem CID46608831
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)NC(C)C)nnc2N2CCOCC2)cc1
InChIInChI=1S/C19H27N5O2S/c1-13(2)20-17(25)15(4)27-19-22-21-18(23-9-11-26-12-10-23)24(19)16-7-5-14(3)6-8-16/h5-8,13,15H,9-12H2,1-4H3,(H,20,25)
InChIKeyGYIRAPZWSLAIAA-UHFFFAOYSA-N
XLogP2.42
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide (CID 46608831) is 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide is Cc1ccc(-n2c(SC(C)C(=O)NC(C)C)nnc2N2CCOCC2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
The InChIKey is GYIRAPZWSLAIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-13(2)20-17(25)15(4)27-19-22-21-18(23-9-11-26-12-10-23)24(19)16-7-5-14(3)6-8-16/h5-8,13,15H,9-12H2,1-4H3,(H,20,25).
What are the key properties of 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide?
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide has a molecular weight of 389.53 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 46608831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).