1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea

C15H22N6O2 — CID 60616709

IUPAC1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
SMILESCCCCOCCCNC(=O)Nc1cccnc1-n1cncn1
InChIInChI=1S/C15H22N6O2/c1-2-3-9-23-10-5-8-18-15(22)20-13-6-4-7-17-14(13)21-12-16-11-19-21/h4,6-7,11-12H,2-3,5,8-10H2,1H3,(H2,18,20,22)
InChIKeyGFDGMPIJIHCSMT-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.99
Rot. Bonds9

About 1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea

1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (PubChem CID 60616709) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
PubChem CID60616709
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
SMILESCCCCOCCCNC(=O)Nc1cccnc1-n1cncn1
InChIInChI=1S/C15H22N6O2/c1-2-3-9-23-10-5-8-18-15(22)20-13-6-4-7-17-14(13)21-12-16-11-19-21/h4,6-7,11-12H,2-3,5,8-10H2,1H3,(H2,18,20,22)
InChIKeyGFDGMPIJIHCSMT-UHFFFAOYSA-N
XLogP1.99
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55744071
N-hexyl-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167520
2-methoxy-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]acetamide
CID 62046673
(2S)-2-amino-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]butanamide;dihydrochloride
CID 119859600
1-(3-butoxypropyl)-3-(2-chlorophenyl)urea
CID 78793865
1-butyl-3-(2-methyl-3-pyridinyl)urea
CID 115667861
N-[4-methyl-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]phenyl]propanamide
CID 55743521
methyl 3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoylamino]benzoate
CID 47040063
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 94027698
1-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea
CID 139018271
1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55701789

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea (CID 60616709) is 1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is CCCCOCCCNC(=O)Nc1cccnc1-n1cncn1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
The InChIKey is GFDGMPIJIHCSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-2-3-9-23-10-5-8-18-15(22)20-13-6-4-7-17-14(13)21-12-16-11-19-21/h4,6-7,11-12H,2-3,5,8-10H2,1H3,(H2,18,20,22).
What are the key properties of 1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea?
1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea has a molecular weight of 318.38 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]urea is sourced from PubChem (CID 60616709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).