1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea

C17H25N5O — CID 155947003

IUPAC1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea
SMILESCC(C)c1cccc(NC(=O)NC(c2nncn2C)C(C)C)c1
InChIInChI=1S/C17H25N5O/c1-11(2)13-7-6-8-14(9-13)19-17(23)20-15(12(3)4)16-21-18-10-22(16)5/h6-12,15H,1-5H3,(H2,19,20,23)
InChIKeyKHEMJIGEFMSBKK-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.46
Rot. Bonds5

About 1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea

1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea (PubChem CID 155947003) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea
PubChem CID155947003
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea
SMILESCC(C)c1cccc(NC(=O)NC(c2nncn2C)C(C)C)c1
InChIInChI=1S/C17H25N5O/c1-11(2)13-7-6-8-14(9-13)19-17(23)20-15(12(3)4)16-21-18-10-22(16)5/h6-12,15H,1-5H3,(H2,19,20,23)
InChIKeyKHEMJIGEFMSBKK-UHFFFAOYSA-N
XLogP3.46
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea?
The IUPAC name of 1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea (CID 155947003) is 1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea is CC(C)c1cccc(NC(=O)NC(c2nncn2C)C(C)C)c1.
What is the InChIKey of 1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea?
The InChIKey is KHEMJIGEFMSBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-11(2)13-7-6-8-14(9-13)19-17(23)20-15(12(3)4)16-21-18-10-22(16)5/h6-12,15H,1-5H3,(H2,19,20,23).
What are the key properties of 1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea?
1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea has a molecular weight of 315.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propyl]-3-(3-propan-2-ylphenyl)urea is sourced from PubChem (CID 155947003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).