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

C16H23N5O2 — CID 111505046

IUPAC1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESCC(C)C(O)CCNC(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H23N5O2/c1-12(2)15(22)7-8-18-16(23)19-9-13-3-5-14(6-4-13)21-11-17-10-20-21/h3-6,10-12,15,22H,7-9H2,1-2H3,(H2,18,19,23)
InChIKeyZDMIRHPHDKNYCX-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.47
Rot. Bonds7

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

1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea (PubChem CID 111505046) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
PubChem CID111505046
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
SMILESCC(C)C(O)CCNC(=O)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H23N5O2/c1-12(2)15(22)7-8-18-16(23)19-9-13-3-5-14(6-4-13)21-11-17-10-20-21/h3-6,10-12,15,22H,7-9H2,1-2H3,(H2,18,19,23)
InChIKeyZDMIRHPHDKNYCX-UHFFFAOYSA-N
XLogP1.47
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 97241929
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 111505043
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295878
1-[[(1S,2R)-2-methylcyclopropyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 97313536
1-(3-hydroxy-4-methylpentyl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 111504474
1-(3-hydroxy-4-methylpentyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 111505196
2-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pentanamide;hydrochloride
CID 119295882
1-[2-(1H-indol-3-yl)ethyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 55924498
3,3-difluoro-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 136539200
3-[(4-fluorophenyl)methyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 51325866
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 55922211
4-[(carbamoylamino)methyl]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31744960

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea (CID 111505046) is 1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea is CC(C)C(O)CCNC(=O)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
The InChIKey is ZDMIRHPHDKNYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-12(2)15(22)7-8-18-16(23)19-9-13-3-5-14(6-4-13)21-11-17-10-20-21/h3-6,10-12,15,22H,7-9H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea?
1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea has a molecular weight of 317.39 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylpentyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 111505046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).