1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea

C13H18N6O2 — CID 126831645

IUPAC1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea
SMILESCc1nc(-c2ccnc(NC(=O)NCCCCO)c2)n[nH]1
InChIInChI=1S/C13H18N6O2/c1-9-16-12(19-18-9)10-4-6-14-11(8-10)17-13(21)15-5-2-3-7-20/h4,6,8,20H,2-3,5,7H2,1H3,(H,16,18,19)(H2,14,15,17,21)
InChIKeyQRFMDQWIWVKCSG-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.07
Rot. Bonds6

About 1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea

1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea (PubChem CID 126831645) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea
PubChem CID126831645
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea
SMILESCc1nc(-c2ccnc(NC(=O)NCCCCO)c2)n[nH]1
InChIInChI=1S/C13H18N6O2/c1-9-16-12(19-18-9)10-4-6-14-11(8-10)17-13(21)15-5-2-3-7-20/h4,6,8,20H,2-3,5,7H2,1H3,(H,16,18,19)(H2,14,15,17,21)
InChIKeyQRFMDQWIWVKCSG-UHFFFAOYSA-N
XLogP1.07
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide
CID 138989339
N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]oxolane-3-carboxamide
CID 138989340
1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 72924769
1-(4-hydroxy-2-methylbutan-2-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 111926300
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(propan-2-ylamino)propanamide
CID 60928392
1-(3-hydroxypropyl)-3-pyrazin-2-ylurea
CID 110492118
1-(1-hydroxy-4-methylpentan-3-yl)-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 111474600
1-(4-bromo-2-pyridinyl)-3-propylurea
CID 102820656
4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid
CID 122089424
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea
CID 56518950
N-(cyclopropylmethyl)-4-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 25093473
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 56518953

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
The IUPAC name of 1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea (CID 126831645) is 1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea.
What is the SMILES notation for 1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
The canonical SMILES for 1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea is Cc1nc(-c2ccnc(NC(=O)NCCCCO)c2)n[nH]1.
What is the InChIKey of 1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
The InChIKey is QRFMDQWIWVKCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-9-16-12(19-18-9)10-4-6-14-11(8-10)17-13(21)15-5-2-3-7-20/h4,6,8,20H,2-3,5,7H2,1H3,(H,16,18,19)(H2,14,15,17,21).
What are the key properties of 1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea?
1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea has a molecular weight of 290.33 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutyl)-3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]urea is sourced from PubChem (CID 126831645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).