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

C15H22N6O — CID 75403794

IUPAC1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCn1cnnc1CNC(=O)Nc1ccc(N(C)C)cc1C
InChIInChI=1S/C15H22N6O/c1-5-21-10-17-19-14(21)9-16-15(22)18-13-7-6-12(20(3)4)8-11(13)2/h6-8,10H,5,9H2,1-4H3,(H2,16,18,22)
InChIKeyUHKCQPSWEGEYCM-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.99
Rot. Bonds5

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

1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 75403794) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID75403794
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCn1cnnc1CNC(=O)Nc1ccc(N(C)C)cc1C
InChIInChI=1S/C15H22N6O/c1-5-21-10-17-19-14(21)9-16-15(22)18-13-7-6-12(20(3)4)8-11(13)2/h6-8,10H,5,9H2,1-4H3,(H2,16,18,22)
InChIKeyUHKCQPSWEGEYCM-UHFFFAOYSA-N
XLogP1.99
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide
CID 79025228
3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106303775
2-chloro-N-[4-(dimethylamino)-2-methylphenyl]propanamide
CID 43696996
1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 94028278
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 106304193
2-[[2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]acetyl]amino]acetic acid
CID 106303782
1-benzyl-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108871335
1-[4-(dimethylamino)-2-methylphenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110891386
2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120669775
N-[4-(dimethylamino)-2-methylphenyl]-2-methoxypropanamide
CID 47308010
(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170932
(2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170925

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea (CID 75403794) is 1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea is CCn1cnnc1CNC(=O)Nc1ccc(N(C)C)cc1C.
What is the InChIKey of 1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is UHKCQPSWEGEYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O/c1-5-21-10-17-19-14(21)9-16-15(22)18-13-7-6-12(20(3)4)8-11(13)2/h6-8,10H,5,9H2,1-4H3,(H2,16,18,22).
What are the key properties of 1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea?
1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 302.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-2-methylphenyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 75403794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).