N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide

C11H20N4O2S — CID 114152193

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
SMILESCCCc1nc(C(=O)NC(C)C(CO)SC)n[nH]1
InChIInChI=1S/C11H20N4O2S/c1-4-5-9-13-10(15-14-9)11(17)12-7(2)8(6-16)18-3/h7-8,16H,4-6H2,1-3H3,(H,12,17)(H,13,14,15)
InChIKeyBOWQKBCNTUOBEL-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.60
Rot. Bonds7

About N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide (PubChem CID 114152193) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
PubChem CID114152193
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide
SMILESCCCc1nc(C(=O)NC(C)C(CO)SC)n[nH]1
InChIInChI=1S/C11H20N4O2S/c1-4-5-9-13-10(15-14-9)11(17)12-7(2)8(6-16)18-3/h7-8,16H,4-6H2,1-3H3,(H,12,17)(H,13,14,15)
InChIKeyBOWQKBCNTUOBEL-UHFFFAOYSA-N
XLogP0.60
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide (CID 114152193) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide is CCCc1nc(C(=O)NC(C)C(CO)SC)n[nH]1.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is BOWQKBCNTUOBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-4-5-9-13-10(15-14-9)11(17)12-7(2)8(6-16)18-3/h7-8,16H,4-6H2,1-3H3,(H,12,17)(H,13,14,15).
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 272.37 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-5-propyl-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 114152193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).