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

C18H17N5O3 — CID 51290813

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N5O3/c24-18(22-15-5-6-16-17(7-15)26-12-25-16)20-8-13-1-3-14(4-2-13)9-23-11-19-10-21-23/h1-7,10-11H,8-9,12H2,(H2,20,22,24)
InChIKeyIWFJWKBTDHRFGQ-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.38
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 51290813) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID51290813
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(Cn2cncn2)cc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N5O3/c24-18(22-15-5-6-16-17(7-15)26-12-25-16)20-8-13-1-3-14(4-2-13)9-23-11-19-10-21-23/h1-7,10-11H,8-9,12H2,(H2,20,22,24)
InChIKeyIWFJWKBTDHRFGQ-UHFFFAOYSA-N
XLogP2.38
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-naphthalen-2-yl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 78832324
1-(1,3-benzodioxol-5-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 47034646
1-(2-cyclopropylpyrimidin-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 71933501
1-(1,3-benzodioxol-5-yl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94504177
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 43063966
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 51115568
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide
CID 5305801
N-(1,3-benzodioxol-5-yl)-4-[(4-chloropyrazol-1-yl)methyl]benzamide
CID 35322937
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (CID 51290813) is 1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is O=C(NCc1ccc(Cn2cncn2)cc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is IWFJWKBTDHRFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c24-18(22-15-5-6-16-17(7-15)26-12-25-16)20-8-13-1-3-14(4-2-13)9-23-11-19-10-21-23/h1-7,10-11H,8-9,12H2,(H2,20,22,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 351.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 51290813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).