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

C14H19N5O — CID 138047329

IUPAC1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
SMILESCCN(CC)C(=O)NCc1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C14H19N5O/c1-3-19(4-2)14(20)15-9-11-5-7-12(8-6-11)13-16-10-17-18-13/h5-8,10H,3-4,9H2,1-2H3,(H,15,20)(H,16,17,18)
InChIKeyWZPDOIOBFPYMFV-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.02
Rot. Bonds5

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

1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea (PubChem CID 138047329) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
PubChem CID138047329
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea
SMILESCCN(CC)C(=O)NCc1ccc(-c2ncn[nH]2)cc1
InChIInChI=1S/C14H19N5O/c1-3-19(4-2)14(20)15-9-11-5-7-12(8-6-11)13-16-10-17-18-13/h5-8,10H,3-4,9H2,1-2H3,(H,15,20)(H,16,17,18)
InChIKeyWZPDOIOBFPYMFV-UHFFFAOYSA-N
XLogP2.02
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-diethyl-3-[(4-fluorophenyl)methyl]urea
CID 3851579
1,1-diethyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 115583859
[4-(1H-1,2,4-triazol-5-yl)phenyl]methanol
CID 57474693
1,1-diethyl-3-[(4-methoxyphenyl)methyl]urea
CID 2988168
1,1-diethyl-3-(1H-pyrazol-5-ylmethyl)urea
CID 112729742
1,1-diethyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 60547827
1,1-diethyl-3-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]urea
CID 108738416
ethyl 4-(1H-1,2,4-triazol-5-yl)benzoate
CID 70278800
3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115593148
1-benzyl-1-ethyl-3-[(4-methylphenyl)methyl]urea
CID 108899084
4-(1H-1,2,4-triazol-5-yl)benzoic acid
CID 6484109
N,N-diethyl-1H-1,2,4-triazole-5-carboxamide
CID 3345983

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea (CID 138047329) is 1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea is CCN(CC)C(=O)NCc1ccc(-c2ncn[nH]2)cc1.
What is the InChIKey of 1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
The InChIKey is WZPDOIOBFPYMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-3-19(4-2)14(20)15-9-11-5-7-12(8-6-11)13-16-10-17-18-13/h5-8,10H,3-4,9H2,1-2H3,(H,15,20)(H,16,17,18).
What are the key properties of 1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea?
1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea has a molecular weight of 273.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 138047329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).