1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile

C11H13N5S — CID 62949361

IUPAC1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1ccsc1C(C(C)N)n1cnc(C#N)n1
InChIInChI=1S/C11H13N5S/c1-7-3-4-17-11(7)10(8(2)13)16-6-14-9(5-12)15-16/h3-4,6,8,10H,13H2,1-2H3
InChIKeyJNUFBHNMPIGZNO-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.46
Rot. Bonds3

About 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile

1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 62949361) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile
PubChem CID62949361
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1ccsc1C(C(C)N)n1cnc(C#N)n1
InChIInChI=1S/C11H13N5S/c1-7-3-4-17-11(7)10(8(2)13)16-6-14-9(5-12)15-16/h3-4,6,8,10H,13H2,1-2H3
InChIKeyJNUFBHNMPIGZNO-UHFFFAOYSA-N
XLogP1.46
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile (CID 62949361) is 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile is Cc1ccsc1C(C(C)N)n1cnc(C#N)n1.
What is the InChIKey of 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is JNUFBHNMPIGZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-7-3-4-17-11(7)10(8(2)13)16-6-14-9(5-12)15-16/h3-4,6,8,10H,13H2,1-2H3.
What are the key properties of 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile?
1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 247.33 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(3-methylthiophen-2-yl)propyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62949361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).