5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

C10H11IN4S — CID 65479243

IUPAC5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1ccc(I)cc1
InChIInChI=1S/C10H11IN4S/c1-15-9(12)13-14-10(15)16-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13)
InChIKeyMDKOBPUUSINOQV-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.29
Rot. Bonds3

About 5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 65479243) has the molecular formula C10H11IN4S and a molecular weight of 346.20 g/mol. Its IUPAC name is 5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID65479243
Molecular FormulaC10H11IN4S
Molecular Weight346.20 g/mol
Exact Mass345.97
IUPAC Name5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1ccc(I)cc1
InChIInChI=1S/C10H11IN4S/c1-15-9(12)13-14-10(15)16-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13)
InChIKeyMDKOBPUUSINOQV-UHFFFAOYSA-N
XLogP2.29
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345180
5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158248
5-[(5-bromothiophen-3-yl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47059809
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 104797951
5-[(4-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 113411921
5-[3-(4-aminophenyl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 113384435
5-[(2,5-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65317727
5-(cyclopenten-1-ylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine
CID 130826336
4-methyl-5-(1,3-thiazol-4-ylmethylsulfanyl)-1,2,4-triazol-3-amine
CID 61468339
4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-amine
CID 55136786
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47293778

Frequently Asked Questions

What is the IUPAC name of 5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (CID 65479243) is 5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCc1ccc(I)cc1.
What is the InChIKey of 5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is MDKOBPUUSINOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN4S/c1-15-9(12)13-14-10(15)16-6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H2,12,13).
What are the key properties of 5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 346.20 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-iodophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 65479243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).