1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile

C8H11N5S — CID 155892650

IUPAC1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCNC2CSC2)n1
InChIInChI=1S/C8H11N5S/c9-3-8-11-6-13(12-8)2-1-10-7-4-14-5-7/h6-7,10H,1-2,4-5H2
InChIKeyJJJPFGWWRQPFHC-UHFFFAOYSA-N
MW209.28 g/mol
LogP-0.15
Rot. Bonds4

About 1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 155892650) has the molecular formula C8H11N5S and a molecular weight of 209.28 g/mol. Its IUPAC name is 1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID155892650
Molecular FormulaC8H11N5S
Molecular Weight209.28 g/mol
Exact Mass209.07
IUPAC Name1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CCNC2CSC2)n1
InChIInChI=1S/C8H11N5S/c9-3-8-11-6-13(12-8)2-1-10-7-4-14-5-7/h6-7,10H,1-2,4-5H2
InChIKeyJJJPFGWWRQPFHC-UHFFFAOYSA-N
XLogP-0.15
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.28
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile (CID 155892650) is 1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CCNC2CSC2)n1.
What is the InChIKey of 1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is JJJPFGWWRQPFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5S/c9-3-8-11-6-13(12-8)2-1-10-7-4-14-5-7/h6-7,10H,1-2,4-5H2.
What are the key properties of 1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 209.28 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(thietan-3-ylamino)ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 155892650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).