1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea

C14H19N5O — CID 46996826

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea
SMILESCc1ccc(C)c(CNC(=O)Nc2nc(C)n(C)n2)c1
InChIInChI=1S/C14H19N5O/c1-9-5-6-10(2)12(7-9)8-15-14(20)17-13-16-11(3)19(4)18-13/h5-7H,8H2,1-4H3,(H2,15,17,18,20)
InChIKeyLCZYBEFMQGTRHZ-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.06
Rot. Bonds3

About 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea

1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea (PubChem CID 46996826) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea
PubChem CID46996826
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea
SMILESCc1ccc(C)c(CNC(=O)Nc2nc(C)n(C)n2)c1
InChIInChI=1S/C14H19N5O/c1-9-5-6-10(2)12(7-9)8-15-14(20)17-13-16-11(3)19(4)18-13/h5-7H,8H2,1-4H3,(H2,15,17,18,20)
InChIKeyLCZYBEFMQGTRHZ-UHFFFAOYSA-N
XLogP2.06
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea;2,2,2-trifluoroacetic acid
CID 154890585
1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[4-(hydroxymethyl)-2,6-dimethylphenyl]methyl]urea
CID 154783898
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
1-(1,5-dimethyl-1,2,4-triazol-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 46995075
1-(1-benzothiophen-2-ylmethyl)-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea
CID 46982365
1-amino-3-[(2,5-dimethylphenyl)methyl]urea
CID 115192596
1-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea
CID 138025385
N-[(2,5-dimethylphenyl)methyl]acetamide
CID 759326
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylurea
CID 110774794
1-[(2,5-dimethylphenyl)methyl]-3-(2-methylthieno[2,3-c]pyridin-3-yl)urea
CID 11957066
3-bromo-N-[(2,5-dimethylphenyl)methyl]propanamide
CID 82109130
2-[(2,5-dimethylphenyl)methylamino]ethylurea
CID 83111203

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea (CID 46996826) is 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea is Cc1ccc(C)c(CNC(=O)Nc2nc(C)n(C)n2)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea?
The InChIKey is LCZYBEFMQGTRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-9-5-6-10(2)12(7-9)8-15-14(20)17-13-16-11(3)19(4)18-13/h5-7H,8H2,1-4H3,(H2,15,17,18,20).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea?
1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea has a molecular weight of 273.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-(1,5-dimethyl-1,2,4-triazol-3-yl)urea is sourced from PubChem (CID 46996826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).