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

C13H17N5O2 — CID 64529656

IUPAC1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
SMILESCOc1ccccc1NC(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C13H17N5O2/c1-20-11-6-3-2-5-10(11)17-13(19)14-8-4-7-12-15-9-16-18-12/h2-3,5-6,9H,4,7-8H2,1H3,(H2,14,17,19)(H,15,16,18)
InChIKeySGMXSUCGOINLFG-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.57
Rot. Bonds6

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

1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea (PubChem CID 64529656) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
PubChem CID64529656
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
SMILESCOc1ccccc1NC(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C13H17N5O2/c1-20-11-6-3-2-5-10(11)17-13(19)14-8-4-7-12-15-9-16-18-12/h2-3,5-6,9H,4,7-8H2,1H3,(H2,14,17,19)(H,15,16,18)
InChIKeySGMXSUCGOINLFG-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
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

2-(2-methoxyphenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64547664
1-[3-(2-ethoxyphenyl)propyl]-3-(2-methoxyphenyl)urea
CID 100747319
2-(2-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64545846
1-(3-aminopropyl)-3-(2-methoxyphenyl)urea
CID 62267554
1-(2-methoxyphenyl)-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158674
1-(2-methoxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883704
2-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzenesulfonamide
CID 64530073
1-[2-(2-methoxyphenoxy)ethyl]-3-(2-methoxyphenyl)urea
CID 17171255
1-(2-methoxyphenyl)-3-[3-(3-methylphenyl)propyl]urea
CID 84518898
1-(3-cyanopropyl)-3-(2-methoxyphenyl)urea
CID 62666828
1-(2-methyl-5-pyridin-3-ylphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea
CID 119053049
1-(2-methoxyphenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881211

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea (CID 64529656) is 1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea is COc1ccccc1NC(=O)NCCCc1ncn[nH]1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
The InChIKey is SGMXSUCGOINLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-20-11-6-3-2-5-10(11)17-13(19)14-8-4-7-12-15-9-16-18-12/h2-3,5-6,9H,4,7-8H2,1H3,(H2,14,17,19)(H,15,16,18).
What are the key properties of 1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea?
1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea has a molecular weight of 275.31 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[3-(1H-1,2,4-triazol-5-yl)propyl]urea is sourced from PubChem (CID 64529656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).