3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile

C16H14N6S — CID 130365159

IUPAC3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile
SMILESN#Cc1ccc(C2CC2)c(CSc2cc(N)nc3n[nH]nc23)c1
InChIInChI=1S/C16H14N6S/c17-7-9-1-4-12(10-2-3-10)11(5-9)8-23-13-6-14(18)19-16-15(13)20-22-21-16/h1,4-6,10H,2-3,8H2,(H3,18,19,20,21,22)
InChIKeyYHRNTOJRYFSBSW-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.98
Rot. Bonds4

About 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile

3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile (PubChem CID 130365159) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile.

Molecular Properties

Compound Name3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile
PubChem CID130365159
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile
SMILESN#Cc1ccc(C2CC2)c(CSc2cc(N)nc3n[nH]nc23)c1
InChIInChI=1S/C16H14N6S/c17-7-9-1-4-12(10-2-3-10)11(5-9)8-23-13-6-14(18)19-16-15(13)20-22-21-16/h1,4-6,10H,2-3,8H2,(H3,18,19,20,21,22)
InChIKeyYHRNTOJRYFSBSW-UHFFFAOYSA-N
XLogP2.98
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile?
The IUPAC name of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile (CID 130365159) is 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile.
What is the SMILES notation for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile?
The canonical SMILES for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile is N#Cc1ccc(C2CC2)c(CSc2cc(N)nc3n[nH]nc23)c1.
What is the InChIKey of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile?
The InChIKey is YHRNTOJRYFSBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6S/c17-7-9-1-4-12(10-2-3-10)11(5-9)8-23-13-6-14(18)19-16-15(13)20-22-21-16/h1,4-6,10H,2-3,8H2,(H3,18,19,20,21,22).
What are the key properties of 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile?
3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile has a molecular weight of 322.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-4-cyclopropylbenzonitrile is sourced from PubChem (CID 130365159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).