1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea

C16H23N5O2 — CID 131938862

IUPAC1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea
SMILESCOCCCn1cnnc1CNC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C16H23N5O2/c1-13-4-6-14(7-5-13)10-17-16(22)18-11-15-20-19-12-21(15)8-3-9-23-2/h4-7,12H,3,8-11H2,1-2H3,(H2,17,18,22)
InChIKeyRTTAKNGASKVXLR-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.62
Rot. Bonds8

About 1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea

1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea (PubChem CID 131938862) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea
PubChem CID131938862
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea
SMILESCOCCCn1cnnc1CNC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C16H23N5O2/c1-13-4-6-14(7-5-13)10-17-16(22)18-11-15-20-19-12-21(15)8-3-9-23-2/h4-7,12H,3,8-11H2,1-2H3,(H2,17,18,22)
InChIKeyRTTAKNGASKVXLR-UHFFFAOYSA-N
XLogP1.62
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 91785470
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 131920489
(2R)-2-(2-chlorophenyl)-2-hydroxy-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]acetamide
CID 125154769
1-(4-fluorophenyl)-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]methanesulfonamide
CID 131919964
(1R)-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydro-1H-indene-1-carboxamide
CID 126425312
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide
CID 131901484
2-methoxy-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
CID 131938285
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-(3-methyl-4-pyridinyl)benzamide
CID 119072619
4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine
CID 72853296
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6-methylpyrazin-2-amine
CID 134709049
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111243881
4-fluoro-2-hydroxy-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 90649871

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea (CID 131938862) is 1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea is COCCCn1cnnc1CNC(=O)NCc1ccc(C)cc1.
What is the InChIKey of 1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea?
The InChIKey is RTTAKNGASKVXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-13-4-6-14(7-5-13)10-17-16(22)18-11-15-20-19-12-21(15)8-3-9-23-2/h4-7,12H,3,8-11H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea?
1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea has a molecular weight of 317.39 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 131938862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).