(1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine

C12H16N4S — CID 89020480

IUPAC(1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)c1nnc(SC)n1C1CC1
InChIInChI=1S/C12H16N4S/c1-3-4-9(7-8-13)11-14-15-12(17-2)16(11)10-5-6-10/h3-4,7-8,10H,1,5-6,13H2,2H3/b8-7-,9-4+
InChIKeyJNJZXYUDNPMDFD-TZRLODCYSA-N
MW248.35 g/mol
LogP2.38
Rot. Bonds5

About (1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine

(1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine (PubChem CID 89020480) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is (1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine
PubChem CID89020480
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name(1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)c1nnc(SC)n1C1CC1
InChIInChI=1S/C12H16N4S/c1-3-4-9(7-8-13)11-14-15-12(17-2)16(11)10-5-6-10/h3-4,7-8,10H,1,5-6,13H2,2H3/b8-7-,9-4+
InChIKeyJNJZXYUDNPMDFD-TZRLODCYSA-N
XLogP2.38
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine (CID 89020480) is (1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine is C=C/C=C(\C=C/N)c1nnc(SC)n1C1CC1.
What is the InChIKey of (1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine?
The InChIKey is JNJZXYUDNPMDFD-TZRLODCYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-3-4-9(7-8-13)11-14-15-12(17-2)16(11)10-5-6-10/h3-4,7-8,10H,1,5-6,13H2,2H3/b8-7-,9-4+.
What are the key properties of (1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine?
(1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine has a molecular weight of 248.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-(4-cyclopropyl-5-methylsulfanyl-1,2,4-triazol-3-yl)hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89020480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).