3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine

C14H20N4O2S — CID 18224827

IUPAC3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
SMILESCCCCSc1nnc(-c2ccc(OC)c(OC)c2)n1N
InChIInChI=1S/C14H20N4O2S/c1-4-5-8-21-14-17-16-13(18(14)15)10-6-7-11(19-2)12(9-10)20-3/h6-7,9H,4-5,8,15H2,1-3H3
InChIKeySRXCKXSBECVOSB-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.57
Rot. Bonds7

About 3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine

3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 18224827) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID18224827
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
SMILESCCCCSc1nnc(-c2ccc(OC)c(OC)c2)n1N
InChIInChI=1S/C14H20N4O2S/c1-4-5-8-21-14-17-16-13(18(14)15)10-6-7-11(19-2)12(9-10)20-3/h6-7,9H,4-5,8,15H2,1-3H3
InChIKeySRXCKXSBECVOSB-UHFFFAOYSA-N
XLogP2.57
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1S)-2,2-dichlorocyclopropyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine
CID 30929132
3-(4-chlorophenyl)-5-pentylsulfanyl-1,2,4-triazol-4-amine
CID 19194729
3-(4-fluorophenyl)-5-hexylsulfanyl-1,2,4-triazol-4-amine
CID 2076560
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320
3-pentylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 19194699
3-[3-(3,4-dimethylphenoxy)propylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 39064677
1-[2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 4845758
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 2646452
3-heptylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 19194701
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 1398565
3-[3-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(4-chlorophenyl)-1,2,4-triazol-4-amine
CID 139224322
3-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1257445

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine (CID 18224827) is 3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine is CCCCSc1nnc(-c2ccc(OC)c(OC)c2)n1N.
What is the InChIKey of 3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is SRXCKXSBECVOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-4-5-8-21-14-17-16-13(18(14)15)10-6-7-11(19-2)12(9-10)20-3/h6-7,9H,4-5,8,15H2,1-3H3.
What are the key properties of 3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine?
3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 308.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 18224827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).