N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide

C13H19N7OS — CID 36795284

IUPACN,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(C)Cn1nnnc1SCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C13H19N7OS/c1-11(2)9-20-13(16-17-18-20)22-10-12(21)19(7-3-5-14)8-4-6-15/h11H,3-4,7-10H2,1-2H3
InChIKeyDVROPZODTFMQIO-UHFFFAOYSA-N
MW321.41 g/mol
LogP1.08
Rot. Bonds9

About N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide

N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 36795284) has the molecular formula C13H19N7OS and a molecular weight of 321.41 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID36795284
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC NameN,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
SMILESCC(C)Cn1nnnc1SCC(=O)N(CCC#N)CCC#N
InChIInChI=1S/C13H19N7OS/c1-11(2)9-20-13(16-17-18-20)22-10-12(21)19(7-3-5-14)8-4-6-15/h11H,3-4,7-10H2,1-2H3
InChIKeyDVROPZODTFMQIO-UHFFFAOYSA-N
XLogP1.08
TPSA111.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide (CID 36795284) is N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide is CC(C)Cn1nnnc1SCC(=O)N(CCC#N)CCC#N.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is DVROPZODTFMQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c1-11(2)9-20-13(16-17-18-20)22-10-12(21)19(7-3-5-14)8-4-6-15/h11H,3-4,7-10H2,1-2H3.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide?
N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 321.41 g/mol, XLogP of 1.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 36795284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).