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

C13H14N6S2 — CID 46457926

IUPACN-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(SCc2cnn(-c3ccccc3)n2)s1
InChIInChI=1S/C13H14N6S2/c1-2-14-12-16-17-13(21-12)20-9-10-8-15-19(18-10)11-6-4-3-5-7-11/h3-8H,2,9H2,1H3,(H,14,16)
InChIKeyYCOFRKSVWRGAMB-UHFFFAOYSA-N
MW318.43 g/mol
LogP2.84
Rot. Bonds6

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

N-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 46457926) has the molecular formula C13H14N6S2 and a molecular weight of 318.43 g/mol. Its IUPAC name is N-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID46457926
Molecular FormulaC13H14N6S2
Molecular Weight318.43 g/mol
Exact Mass318.07
IUPAC NameN-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(SCc2cnn(-c3ccccc3)n2)s1
InChIInChI=1S/C13H14N6S2/c1-2-14-12-16-17-13(21-12)20-9-10-8-15-19(18-10)11-6-4-3-5-7-11/h3-8H,2,9H2,1H3,(H,14,16)
InChIKeyYCOFRKSVWRGAMB-UHFFFAOYSA-N
XLogP2.84
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 46457926) is N-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is CCNc1nnc(SCc2cnn(-c3ccccc3)n2)s1.
What is the InChIKey of N-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YCOFRKSVWRGAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S2/c1-2-14-12-16-17-13(21-12)20-9-10-8-15-19(18-10)11-6-4-3-5-7-11/h3-8H,2,9H2,1H3,(H,14,16).
What are the key properties of N-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 318.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[(2-phenyltriazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 46457926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).