1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea

C16H27N7O — CID 72917481

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
SMILESCc1nc(C)n(CCCNC(=O)Nc2cc(C(C)(C)C)nn2C)n1
InChIInChI=1S/C16H27N7O/c1-11-18-12(2)23(20-11)9-7-8-17-15(24)19-14-10-13(16(3,4)5)21-22(14)6/h10H,7-9H2,1-6H3,(H2,17,19,24)
InChIKeyXRLJSHQPXMSIJK-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.14
Rot. Bonds5

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea (PubChem CID 72917481) has the molecular formula C16H27N7O and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
PubChem CID72917481
Molecular FormulaC16H27N7O
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
SMILESCc1nc(C)n(CCCNC(=O)Nc2cc(C(C)(C)C)nn2C)n1
InChIInChI=1S/C16H27N7O/c1-11-18-12(2)23(20-11)9-7-8-17-15(24)19-14-10-13(16(3,4)5)21-22(14)6/h10H,7-9H2,1-6H3,(H2,17,19,24)
InChIKeyXRLJSHQPXMSIJK-UHFFFAOYSA-N
XLogP2.14
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.14
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-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea
CID 72891236
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
CID 72911944
1-(1,4-dimethyl-3-phenylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 72910619
N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide
CID 118783002
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea
CID 72885852
N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 6489269
1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea
CID 110891167
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 72889458
3,5-dichloro-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-4-methylbenzamide
CID 72896651
1-[2-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 97279563
1-[2,5-difluoro-4-(trifluoromethyl)phenyl]-3-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]urea
CID 72923163
(2R)-N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-pyrazol-1-ylpropanamide
CID 126450922

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea (CID 72917481) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea is Cc1nc(C)n(CCCNC(=O)Nc2cc(C(C)(C)C)nn2C)n1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea?
The InChIKey is XRLJSHQPXMSIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O/c1-11-18-12(2)23(20-11)9-7-8-17-15(24)19-14-10-13(16(3,4)5)21-22(14)6/h10H,7-9H2,1-6H3,(H2,17,19,24).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea has a molecular weight of 333.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea is sourced from PubChem (CID 72917481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).