5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

C14H14N6S2 — CID 46457920

IUPAC5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2cnn(-c3ccccc3)n2)s1
InChIInChI=1S/C14H14N6S2/c1-2-8-15-13-17-18-14(22-13)21-10-11-9-16-20(19-11)12-6-4-3-5-7-12/h2-7,9H,1,8,10H2,(H,15,17)
InChIKeyDQKCTVFIRHOOFW-UHFFFAOYSA-N
MW330.44 g/mol
LogP3.01
Rot. Bonds7

About 5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine

5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (PubChem CID 46457920) has the molecular formula C14H14N6S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
PubChem CID46457920
Molecular FormulaC14H14N6S2
Molecular Weight330.44 g/mol
Exact Mass330.07
IUPAC Name5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
SMILESC=CCNc1nnc(SCc2cnn(-c3ccccc3)n2)s1
InChIInChI=1S/C14H14N6S2/c1-2-8-15-13-17-18-14(22-13)21-10-11-9-16-20(19-11)12-6-4-3-5-7-12/h2-7,9H,1,8,10H2,(H,15,17)
InChIKeyDQKCTVFIRHOOFW-UHFFFAOYSA-N
XLogP3.01
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine (CID 46457920) is 5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is C=CCNc1nnc(SCc2cnn(-c3ccccc3)n2)s1.
What is the InChIKey of 5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
The InChIKey is DQKCTVFIRHOOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6S2/c1-2-8-15-13-17-18-14(22-13)21-10-11-9-16-20(19-11)12-6-4-3-5-7-12/h2-7,9H,1,8,10H2,(H,15,17).
What are the key properties of 5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine?
5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine has a molecular weight of 330.44 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-phenyltriazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46457920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).