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

C18H27N5O2 — CID 111478749

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(O)CC(C)(C)CNC(=O)NC(C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H27N5O2/c1-13(24)9-18(3,4)10-20-17(25)22-14(2)15-5-7-16(8-6-15)23-12-19-11-21-23/h5-8,11-14,24H,9-10H2,1-4H3,(H2,20,22,25)
InChIKeyYMIIRSAFDCXLEB-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.42
Rot. Bonds7

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

1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 111478749) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
PubChem CID111478749
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
SMILESCC(O)CC(C)(C)CNC(=O)NC(C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H27N5O2/c1-13(24)9-18(3,4)10-20-17(25)22-14(2)15-5-7-16(8-6-15)23-12-19-11-21-23/h5-8,11-14,24H,9-10H2,1-4H3,(H2,20,22,25)
InChIKeyYMIIRSAFDCXLEB-UHFFFAOYSA-N
XLogP2.42
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea with MolForge

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Related Compounds

1-(pyridin-2-ylmethyl)-3-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 94016952
1-[2-(2,4-dichlorophenyl)ethyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 112806218
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 55484925
1-[(3-hydroxycyclohexyl)methyl]-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 111504113
1-(4-hydroxy-2,2-dimethylbutyl)-3-[1-(4-pyrazol-1-ylphenyl)ethyl]urea
CID 111509387
6-chloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-3-carboxamide
CID 51197578
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 55741373
(E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide
CID 95330155
2-(ethylamino)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 97138534
3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509
1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 97241929

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 111478749) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CC(O)CC(C)(C)CNC(=O)NC(C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
The InChIKey is YMIIRSAFDCXLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-13(24)9-18(3,4)10-20-17(25)22-14(2)15-5-7-16(8-6-15)23-12-19-11-21-23/h5-8,11-14,24H,9-10H2,1-4H3,(H2,20,22,25).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 345.45 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylpentyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 111478749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).