1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea

C15H21N5O — CID 97033047

IUPAC1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@H](c2n[nH]c(C)n2)C(C)C)c1
InChIInChI=1S/C15H21N5O/c1-9(2)13(14-16-11(4)19-20-14)18-15(21)17-12-7-5-6-10(3)8-12/h5-9,13H,1-4H3,(H,16,19,20)(H2,17,18,21)/t13-/m0/s1
InChIKeyYVAVERXGHQMIDH-ZDUSSCGKSA-N
MW287.37 g/mol
LogP2.94
Rot. Bonds4

About 1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea

1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea (PubChem CID 97033047) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea
PubChem CID97033047
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N[C@H](c2n[nH]c(C)n2)C(C)C)c1
InChIInChI=1S/C15H21N5O/c1-9(2)13(14-16-11(4)19-20-14)18-15(21)17-12-7-5-6-10(3)8-12/h5-9,13H,1-4H3,(H,16,19,20)(H2,17,18,21)/t13-/m0/s1
InChIKeyYVAVERXGHQMIDH-ZDUSSCGKSA-N
XLogP2.94
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea (CID 97033047) is 1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N[C@H](c2n[nH]c(C)n2)C(C)C)c1.
What is the InChIKey of 1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea?
The InChIKey is YVAVERXGHQMIDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N5O/c1-9(2)13(14-16-11(4)19-20-14)18-15(21)17-12-7-5-6-10(3)8-12/h5-9,13H,1-4H3,(H,16,19,20)(H2,17,18,21)/t13-/m0/s1.
What are the key properties of 1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea?
1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea has a molecular weight of 287.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methyl-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 97033047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).