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

C17H25N5O2 — CID 111505043

IUPAC1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESCC(C)(CO)CCCNC(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H25N5O2/c1-17(2,11-23)8-3-9-19-16(24)20-10-14-4-6-15(7-5-14)22-13-18-12-21-22/h4-7,12-13,23H,3,8-11H2,1-2H3,(H2,19,20,24)
InChIKeyYPLAVYSURVQOEK-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.87
Rot. Bonds8

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

1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea (PubChem CID 111505043) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
PubChem CID111505043
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESCC(C)(CO)CCCNC(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H25N5O2/c1-17(2,11-23)8-3-9-19-16(24)20-10-14-4-6-15(7-5-14)22-13-18-12-21-22/h4-7,12-13,23H,3,8-11H2,1-2H3,(H2,19,20,24)
InChIKeyYPLAVYSURVQOEK-UHFFFAOYSA-N
XLogP1.87
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-hydroxy-4,4-dimethylpentyl)-3-[(4-methylsulfanylphenyl)methyl]urea
CID 111505269
1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 111505046
1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 97241929
1-[[(1S,2R)-2-methylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 97313536
1-(5-hydroxy-4,4-dimethylpentyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]urea
CID 111504347
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 46986656
1-butyl-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111150048
2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472284
1-[2-(1H-indol-3-yl)ethyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 55924498
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295878
2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol
CID 81411336
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873549

Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea (CID 111505043) is 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea is CC(C)(CO)CCCNC(=O)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The InChIKey is YPLAVYSURVQOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-17(2,11-23)8-3-9-19-16(24)20-10-14-4-6-15(7-5-14)22-13-18-12-21-22/h4-7,12-13,23H,3,8-11H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea has a molecular weight of 331.42 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 111505043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).