N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine

C14H15N7S — CID 11370415

IUPACN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine
SMILESc1ccc(CSc2n[nH]c(Nc3ncn(C4CC4)n3)n2)cc1
InChIInChI=1S/C14H15N7S/c1-2-4-10(5-3-1)8-22-14-17-13(18-19-14)16-12-15-9-21(20-12)11-6-7-11/h1-5,9,11H,6-8H2,(H2,16,17,18,19,20)
InChIKeyFLZOQASHEJDVIE-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.77
Rot. Bonds6

About N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine

N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine (PubChem CID 11370415) has the molecular formula C14H15N7S and a molecular weight of 313.39 g/mol. Its IUPAC name is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine
PubChem CID11370415
Molecular FormulaC14H15N7S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC NameN-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine
SMILESc1ccc(CSc2n[nH]c(Nc3ncn(C4CC4)n3)n2)cc1
InChIInChI=1S/C14H15N7S/c1-2-4-10(5-3-1)8-22-14-17-13(18-19-14)16-12-15-9-21(20-12)11-6-7-11/h1-5,9,11H,6-8H2,(H2,16,17,18,19,20)
InChIKeyFLZOQASHEJDVIE-UHFFFAOYSA-N
XLogP2.77
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine?
The IUPAC name of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine (CID 11370415) is N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine is c1ccc(CSc2n[nH]c(Nc3ncn(C4CC4)n3)n2)cc1.
What is the InChIKey of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine?
The InChIKey is FLZOQASHEJDVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7S/c1-2-4-10(5-3-1)8-22-14-17-13(18-19-14)16-12-15-9-21(20-12)11-6-7-11/h1-5,9,11H,6-8H2,(H2,16,17,18,19,20).
What are the key properties of N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine?
N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine has a molecular weight of 313.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanyl-1H-1,2,4-triazol-5-yl)-1-cyclopropyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 11370415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).