1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea

C15H21N5O2 — CID 111454543

IUPAC1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCC(CCO)NC(=O)NCc1nncn1-c1ccccc1
InChIInChI=1S/C15H21N5O2/c1-2-12(8-9-21)18-15(22)16-10-14-19-17-11-20(14)13-6-4-3-5-7-13/h3-7,11-12,21H,2,8-10H2,1H3,(H2,16,18,22)
InChIKeyFHPJKCITCKZOSP-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.23
Rot. Bonds7

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

1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 111454543) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID111454543
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
SMILESCCC(CCO)NC(=O)NCc1nncn1-c1ccccc1
InChIInChI=1S/C15H21N5O2/c1-2-12(8-9-21)18-15(22)16-10-14-19-17-11-20(14)13-6-4-3-5-7-13/h3-7,11-12,21H,2,8-10H2,1H3,(H2,16,18,22)
InChIKeyFHPJKCITCKZOSP-UHFFFAOYSA-N
XLogP1.23
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(1-hydroxypentan-3-yl)urea
CID 111454097
1-[(2S)-2-(diethylamino)propyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
CID 94201454
2-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]pentanamide
CID 119291926
1-[1-(2,6-difluorophenyl)propan-2-yl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea
CID 55929885
2-methoxy-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 53497973
2-methyl-3-(methylamino)-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]propanamide
CID 119728210
1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110945178
1-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide
CID 119291922
1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 86986978
1-amino-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119291921
(2R)-2-ethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]morpholine-4-carboxamide
CID 95285314
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea (CID 111454543) is 1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea is CCC(CCO)NC(=O)NCc1nncn1-c1ccccc1.
What is the InChIKey of 1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is FHPJKCITCKZOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-2-12(8-9-21)18-15(22)16-10-14-19-17-11-20(14)13-6-4-3-5-7-13/h3-7,11-12,21H,2,8-10H2,1H3,(H2,16,18,22).
What are the key properties of 1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea?
1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 303.37 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypentan-3-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 111454543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).