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

C13H17ClN6O — CID 75457749

IUPAC1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESCC(C)c1nnc(CNC(=O)Nc2cccnc2Cl)n1C
InChIInChI=1S/C13H17ClN6O/c1-8(2)12-19-18-10(20(12)3)7-16-13(21)17-9-5-4-6-15-11(9)14/h4-6,8H,7H2,1-3H3,(H2,16,17,21)
InChIKeyCZHXJRFYHYVJCT-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.31
Rot. Bonds4

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

1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea (PubChem CID 75457749) has the molecular formula C13H17ClN6O and a molecular weight of 308.77 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
PubChem CID75457749
Molecular FormulaC13H17ClN6O
Molecular Weight308.77 g/mol
Exact Mass308.12
IUPAC Name1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
SMILESCC(C)c1nnc(CNC(=O)Nc2cccnc2Cl)n1C
InChIInChI=1S/C13H17ClN6O/c1-8(2)12-19-18-10(20(12)3)7-16-13(21)17-9-5-4-6-15-11(9)14/h4-6,8H,7H2,1-3H3,(H2,16,17,21)
InChIKeyCZHXJRFYHYVJCT-UHFFFAOYSA-N
XLogP2.31
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea with MolForge

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Related Compounds

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1-(2-chloro-3-pyridinyl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158665
3-(2-chloro-3-pyridinyl)-1,1-bis(2-methylpropyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea (CID 75457749) is 1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea is CC(C)c1nnc(CNC(=O)Nc2cccnc2Cl)n1C.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
The InChIKey is CZHXJRFYHYVJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O/c1-8(2)12-19-18-10(20(12)3)7-16-13(21)17-9-5-4-6-15-11(9)14/h4-6,8H,7H2,1-3H3,(H2,16,17,21).
What are the key properties of 1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea?
1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea has a molecular weight of 308.77 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-3-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea is sourced from PubChem (CID 75457749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).