5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine

C17H20N6S — CID 39076369

IUPAC5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine
SMILESC=CCn1c(N)nnc1SCc1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C17H20N6S/c1-4-9-22-16(18)19-20-17(22)24-11-14-5-7-15(8-6-14)23-13(3)10-12(2)21-23/h4-8,10H,1,9,11H2,2-3H3,(H2,18,19)
InChIKeyTWVCHQFPOVGOKP-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.14
Rot. Bonds6

About 5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine

5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine (PubChem CID 39076369) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine
PubChem CID39076369
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine
SMILESC=CCn1c(N)nnc1SCc1ccc(-n2nc(C)cc2C)cc1
InChIInChI=1S/C17H20N6S/c1-4-9-22-16(18)19-20-17(22)24-11-14-5-7-15(8-6-14)23-13(3)10-12(2)21-23/h4-8,10H,1,9,11H2,2-3H3,(H2,18,19)
InChIKeyTWVCHQFPOVGOKP-UHFFFAOYSA-N
XLogP3.14
TPSA74.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 39062398
3-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 2039910
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 21013590
3-[(4-bromophenyl)methylsulfanyl]-5-ethyl-4-prop-2-enyl-1,2,4-triazole
CID 19716545
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2205515
3-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-(3-methoxypropyl)-1H-1,2,4-triazol-5-one
CID 39066618
3-[(4-bromophenyl)methylsulfanyl]-5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 19729874
2-chloro-5-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridine
CID 47140825
3-[(4-bromophenyl)methylsulfanyl]-5-propan-2-yl-4-prop-2-enyl-1,2,4-triazole
CID 19717160
N-[3-[5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 39074837
prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50887443
3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302957

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine (CID 39076369) is 5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine is C=CCn1c(N)nnc1SCc1ccc(-n2nc(C)cc2C)cc1.
What is the InChIKey of 5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine?
The InChIKey is TWVCHQFPOVGOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-4-9-22-16(18)19-20-17(22)24-11-14-5-7-15(8-6-14)23-13(3)10-12(2)21-23/h4-8,10H,1,9,11H2,2-3H3,(H2,18,19).
What are the key properties of 5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine?
5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine has a molecular weight of 340.46 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 39076369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).