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

C13H17N5O2 — CID 108883916

IUPAC1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCc1ccccc1OCCCNC(=O)Nc1ncn[nH]1
InChIInChI=1S/C13H17N5O2/c1-10-5-2-3-6-11(10)20-8-4-7-14-13(19)17-12-15-9-16-18-12/h2-3,5-6,9H,4,7-8H2,1H3,(H3,14,15,16,17,18,19)
InChIKeyBTYCNSONGMYGCU-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.70
Rot. Bonds6

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

1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea (PubChem CID 108883916) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea.

Molecular Properties

Compound Name1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea
PubChem CID108883916
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea
SMILESCc1ccccc1OCCCNC(=O)Nc1ncn[nH]1
InChIInChI=1S/C13H17N5O2/c1-10-5-2-3-6-11(10)20-8-4-7-14-13(19)17-12-15-9-16-18-12/h2-3,5-6,9H,4,7-8H2,1H3,(H3,14,15,16,17,18,19)
InChIKeyBTYCNSONGMYGCU-UHFFFAOYSA-N
XLogP1.70
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[3-(2-methylphenoxy)propyl]urea
CID 108883834
1-(2-methoxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883704
1-(3-hydroxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883694
1-(2,6-diethylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883771
1-(5-chloro-2-pyridinyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108884029
1-(4-hydroxy-2-methylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883755
1-(4-ethoxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883788
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
1-(2-hydroxy-5-methylphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883846
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883801
1-(2-methoxyphenyl)-3-[2-(2-methylphenoxy)ethyl]urea
CID 112969846
N-[3-[3-(2-methylphenoxy)propylcarbamoylamino]propyl]formamide
CID 108883904

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea?
The IUPAC name of 1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea (CID 108883916) is 1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea.
What is the SMILES notation for 1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea?
The canonical SMILES for 1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea is Cc1ccccc1OCCCNC(=O)Nc1ncn[nH]1.
What is the InChIKey of 1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea?
The InChIKey is BTYCNSONGMYGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-10-5-2-3-6-11(10)20-8-4-7-14-13(19)17-12-15-9-16-18-12/h2-3,5-6,9H,4,7-8H2,1H3,(H3,14,15,16,17,18,19).
What are the key properties of 1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea?
1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea has a molecular weight of 275.31 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylphenoxy)propyl]-3-(1H-1,2,4-triazol-5-yl)urea is sourced from PubChem (CID 108883916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).