N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide

C16H16ClIN6O — CID 19550018

IUPACN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)cc1I
InChIInChI=1S/C16H16ClIN6O/c1-11-14(18)9-23(21-11)7-6-15(25)20-16-19-10-24(22-16)8-12-2-4-13(17)5-3-12/h2-5,9-10H,6-8H2,1H3,(H,20,22,25)
InChIKeyMMUTXVWUAOPNBW-UHFFFAOYSA-N
MW470.70 g/mol
LogP3.12
Rot. Bonds6

About N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide

N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide (PubChem CID 19550018) has the molecular formula C16H16ClIN6O and a molecular weight of 470.70 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
PubChem CID19550018
Molecular FormulaC16H16ClIN6O
Molecular Weight470.70 g/mol
Exact Mass470.01
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
SMILESCc1nn(CCC(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)cc1I
InChIInChI=1S/C16H16ClIN6O/c1-11-14(18)9-23(21-11)7-6-15(25)20-16-19-10-24(22-16)8-12-2-4-13(17)5-3-12/h2-5,9-10H,6-8H2,1H3,(H,20,22,25)
InChIKeyMMUTXVWUAOPNBW-UHFFFAOYSA-N
XLogP3.12
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.70
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544109
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-methoxypropanamide
CID 71979884
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544124
3-(4-chloropyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19539613
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 19555892
3-(4-bromo-3-methylpyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19565700
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(2,6-dimethylphenoxy)acetamide
CID 46268336
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19550046
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552166
N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19550032
1-[3-[[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470745
N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19549927

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide (CID 19550018) is N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide is Cc1nn(CCC(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)cc1I.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
The InChIKey is MMUTXVWUAOPNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClIN6O/c1-11-14(18)9-23(21-11)7-6-15(25)20-16-19-10-24(22-16)8-12-2-4-13(17)5-3-12/h2-5,9-10H,6-8H2,1H3,(H,20,22,25).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide?
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide has a molecular weight of 470.70 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19550018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).