1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea

C17H22N8O — CID 124757879

IUPAC1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCCn1cnnc1[C@@H](C)NC(=O)Nc1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C17H22N8O/c1-4-9-25-10-18-24-16(25)11(2)19-17(26)21-14-7-5-13(6-8-14)15-20-12(3)22-23-15/h5-8,10-11H,4,9H2,1-3H3,(H2,19,21,26)(H,20,22,23)/t11-/m1/s1
InChIKeyXELZANRJVSTCFO-LLVKDONJSA-N
MW354.42 g/mol
LogP2.66
Rot. Bonds6

About 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea

1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 124757879) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID124757879
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCCn1cnnc1[C@@H](C)NC(=O)Nc1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C17H22N8O/c1-4-9-25-10-18-24-16(25)11(2)19-17(26)21-14-7-5-13(6-8-14)15-20-12(3)22-23-15/h5-8,10-11H,4,9H2,1-3H3,(H2,19,21,26)(H,20,22,23)/t11-/m1/s1
InChIKeyXELZANRJVSTCFO-LLVKDONJSA-N
XLogP2.66
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-propan-2-ylpyrazole-5-carboxamide
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1-(1-hydroxy-4-methylpentan-3-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea (CID 124757879) is 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea is CCCn1cnnc1[C@@H](C)NC(=O)Nc1ccc(-c2n[nH]c(C)n2)cc1.
What is the InChIKey of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is XELZANRJVSTCFO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N8O/c1-4-9-25-10-18-24-16(25)11(2)19-17(26)21-14-7-5-13(6-8-14)15-20-12(3)22-23-15/h5-8,10-11H,4,9H2,1-3H3,(H2,19,21,26)(H,20,22,23)/t11-/m1/s1.
What are the key properties of 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 354.42 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 124757879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).