N-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C17H14ClN5O2S — CID 142972940

IUPACN-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(C1=CC=C(Nc2cc(Cl)nc3ncnn23)CC1)c1ccccc1
InChIInChI=1S/C17H14ClN5O2S/c18-15-10-16(23-17(22-15)19-11-20-23)21-12-6-8-14(9-7-12)26(24,25)13-4-2-1-3-5-13/h1-6,8,10-11,21H,7,9H2
InChIKeyQZGLWUNKRLJMPC-UHFFFAOYSA-N
MW387.85 g/mol
LogP3.23
Rot. Bonds4

About N-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 142972940) has the molecular formula C17H14ClN5O2S and a molecular weight of 387.85 g/mol. Its IUPAC name is N-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID142972940
Molecular FormulaC17H14ClN5O2S
Molecular Weight387.85 g/mol
Exact Mass387.06
IUPAC NameN-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(C1=CC=C(Nc2cc(Cl)nc3ncnn23)CC1)c1ccccc1
InChIInChI=1S/C17H14ClN5O2S/c18-15-10-16(23-17(22-15)19-11-20-23)21-12-6-8-14(9-7-12)26(24,25)13-4-2-1-3-5-13/h1-6,8,10-11,21H,7,9H2
InChIKeyQZGLWUNKRLJMPC-UHFFFAOYSA-N
XLogP3.23
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 142972940) is N-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(C1=CC=C(Nc2cc(Cl)nc3ncnn23)CC1)c1ccccc1.
What is the InChIKey of N-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QZGLWUNKRLJMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2S/c18-15-10-16(23-17(22-15)19-11-20-23)21-12-6-8-14(9-7-12)26(24,25)13-4-2-1-3-5-13/h1-6,8,10-11,21H,7,9H2.
What are the key properties of N-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 387.85 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzenesulfonyl)cyclohexa-1,3-dien-1-yl]-5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 142972940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).