N-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine

C12H18N6S2 — CID 138009657

IUPACN-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Sc1nnc(NC2CCCCC2)s1)c1ncn[nH]1
InChIInChI=1S/C12H18N6S2/c1-8(10-13-7-14-16-10)19-12-18-17-11(20-12)15-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyVXRSJAWWVHWXTQ-UHFFFAOYSA-N
MW310.45 g/mol
LogP3.25
Rot. Bonds5

About N-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine

N-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 138009657) has the molecular formula C12H18N6S2 and a molecular weight of 310.45 g/mol. Its IUPAC name is N-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID138009657
Molecular FormulaC12H18N6S2
Molecular Weight310.45 g/mol
Exact Mass310.10
IUPAC NameN-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Sc1nnc(NC2CCCCC2)s1)c1ncn[nH]1
InChIInChI=1S/C12H18N6S2/c1-8(10-13-7-14-16-10)19-12-18-17-11(20-12)15-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H,15,17)(H,13,14,16)
InChIKeyVXRSJAWWVHWXTQ-UHFFFAOYSA-N
XLogP3.25
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 138009657) is N-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is CC(Sc1nnc(NC2CCCCC2)s1)c1ncn[nH]1.
What is the InChIKey of N-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VXRSJAWWVHWXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6S2/c1-8(10-13-7-14-16-10)19-12-18-17-11(20-12)15-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H,15,17)(H,13,14,16).
What are the key properties of N-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
N-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 310.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[1-(1H-1,2,4-triazol-5-yl)ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 138009657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).