3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile

C14H11N7 — CID 66694907

IUPAC3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3nc(N)nc3N)cn2)c1
InChIInChI=1S/C14H11N7/c15-7-9-2-1-3-10(6-9)12-5-4-11(8-18-12)21-14(17)19-13(16)20-21/h1-6,8H,(H4,16,17,19,20)
InChIKeySXQSWCPHGIEVJC-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.37
Rot. Bonds2

About 3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile

3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile (PubChem CID 66694907) has the molecular formula C14H11N7 and a molecular weight of 277.29 g/mol. Its IUPAC name is 3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile
PubChem CID66694907
Molecular FormulaC14H11N7
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Name3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-n3nc(N)nc3N)cn2)c1
InChIInChI=1S/C14H11N7/c15-7-9-2-1-3-10(6-9)12-5-4-11(8-18-12)21-14(17)19-13(16)20-21/h1-6,8H,(H4,16,17,19,20)
InChIKeySXQSWCPHGIEVJC-UHFFFAOYSA-N
XLogP1.37
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile?
The IUPAC name of 3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile (CID 66694907) is 3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile is N#Cc1cccc(-c2ccc(-n3nc(N)nc3N)cn2)c1.
What is the InChIKey of 3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile?
The InChIKey is SXQSWCPHGIEVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N7/c15-7-9-2-1-3-10(6-9)12-5-4-11(8-18-12)21-14(17)19-13(16)20-21/h1-6,8H,(H4,16,17,19,20).
What are the key properties of 3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile?
3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile has a molecular weight of 277.29 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-diamino-1,2,4-triazol-1-yl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 66694907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).