(5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate

C12H9ClN6O2 — CID 143605583

IUPAC(5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate
SMILESCn1nc2nc(Cl)nc(OC(=O)Nc3ccccc3)c2n1
InChIInChI=1S/C12H9ClN6O2/c1-19-17-8-9(18-19)15-11(13)16-10(8)21-12(20)14-7-5-3-2-4-6-7/h2-6H,1H3,(H,14,20)
InChIKeyGXYCBWNBZCZRBE-UHFFFAOYSA-N
MW304.70 g/mol
LogP2.02
Rot. Bonds2

About (5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate

(5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate (PubChem CID 143605583) has the molecular formula C12H9ClN6O2 and a molecular weight of 304.70 g/mol. Its IUPAC name is (5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate.

Molecular Properties

Compound Name(5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate
PubChem CID143605583
Molecular FormulaC12H9ClN6O2
Molecular Weight304.70 g/mol
Exact Mass304.05
IUPAC Name(5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate
SMILESCn1nc2nc(Cl)nc(OC(=O)Nc3ccccc3)c2n1
InChIInChI=1S/C12H9ClN6O2/c1-19-17-8-9(18-19)15-11(13)16-10(8)21-12(20)14-7-5-3-2-4-6-7/h2-6H,1H3,(H,14,20)
InChIKeyGXYCBWNBZCZRBE-UHFFFAOYSA-N
XLogP2.02
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(dimethylamino)-9-methylpurin-6-yl] N-phenylcarbamate
CID 143605606
(4-acetamidophenyl) N-phenylcarbamate
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phenyl N-[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]carbamate
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[2-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl] N-phenylcarbamate
CID 143605670
(3-tert-butyl-1-methylpyrazol-5-yl) N-phenylcarbamate
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6-chloro-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine;propan-2-yl N-phenylcarbamate
CID 21455185
(3-propan-2-yltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate
CID 70826413
(3,5-dimethoxyphenyl) N-phenylcarbamate
CID 23281948
pyridin-2-yl N-phenylcarbamate
CID 4689975
[4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate
CID 110494131
CID 68594224
CID 68594224
2-chloropropan-2-yl N-phenylcarbamate
CID 70225555

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate?
The IUPAC name of (5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate (CID 143605583) is (5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate.
What is the SMILES notation for (5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate?
The canonical SMILES for (5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate is Cn1nc2nc(Cl)nc(OC(=O)Nc3ccccc3)c2n1.
What is the InChIKey of (5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate?
The InChIKey is GXYCBWNBZCZRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN6O2/c1-19-17-8-9(18-19)15-11(13)16-10(8)21-12(20)14-7-5-3-2-4-6-7/h2-6H,1H3,(H,14,20).
What are the key properties of (5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate?
(5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate has a molecular weight of 304.70 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methyltriazolo[4,5-d]pyrimidin-7-yl) N-phenylcarbamate is sourced from PubChem (CID 143605583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).