[5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine

C13H17N5S — CID 122570198

IUPAC[5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine
SMILESC=CCn1c(CN)nnc1SCc1cccnc1C
InChIInChI=1S/C13H17N5S/c1-3-7-18-12(8-14)16-17-13(18)19-9-11-5-4-6-15-10(11)2/h3-6H,1,7-9,14H2,2H3
InChIKeyILECOPLQBLAXNY-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.92
Rot. Bonds6

About [5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine

[5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 122570198) has the molecular formula C13H17N5S and a molecular weight of 275.38 g/mol. Its IUPAC name is [5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine
PubChem CID122570198
Molecular FormulaC13H17N5S
Molecular Weight275.38 g/mol
Exact Mass275.12
IUPAC Name[5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine
SMILESC=CCn1c(CN)nnc1SCc1cccnc1C
InChIInChI=1S/C13H17N5S/c1-3-7-18-12(8-14)16-17-13(18)19-9-11-5-4-6-15-10(11)2/h3-6H,1,7-9,14H2,2H3
InChIKeyILECOPLQBLAXNY-UHFFFAOYSA-N
XLogP1.92
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methylphenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17304480
3-[(2-bromophenyl)methylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 47096152
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19634675
3-methyl-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19715821
acetic acid;[5-[(2,4-dimethyl-1,3-thiazol-5-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine
CID 154904889
[4-prop-2-enyl-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 121499107
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 23407712
3-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 3495231
[4-ethyl-5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314297
[5-[(2,3-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 107306664
3-[(4-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 21013590
3-(2-ethoxyphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 19732011

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine (CID 122570198) is [5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine is C=CCn1c(CN)nnc1SCc1cccnc1C.
What is the InChIKey of [5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ILECOPLQBLAXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S/c1-3-7-18-12(8-14)16-17-13(18)19-9-11-5-4-6-15-10(11)2/h3-6H,1,7-9,14H2,2H3.
What are the key properties of [5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine?
[5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 275.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methyl-3-pyridinyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 122570198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).