7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine

C16H11ClN4 — CID 43327133

IUPAC7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESClc1cc2nnc(Cc3cccc4ccccc34)n2cn1
InChIInChI=1S/C16H11ClN4/c17-14-9-16-20-19-15(21(16)10-18-14)8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,9-10H,8H2
InChIKeyDTTMEAFRUKGFLE-UHFFFAOYSA-N
MW294.75 g/mol
LogP3.52
Rot. Bonds2

About 7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine

7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 43327133) has the molecular formula C16H11ClN4 and a molecular weight of 294.75 g/mol. Its IUPAC name is 7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID43327133
Molecular FormulaC16H11ClN4
Molecular Weight294.75 g/mol
Exact Mass294.07
IUPAC Name7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESClc1cc2nnc(Cc3cccc4ccccc34)n2cn1
InChIInChI=1S/C16H11ClN4/c17-14-9-16-20-19-15(21(16)10-18-14)8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,9-10H,8H2
InChIKeyDTTMEAFRUKGFLE-UHFFFAOYSA-N
XLogP3.52
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-3-(naphthalen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43327092
7-chloro-3-naphthalen-1-yl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43327135
7-chloro-3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43327082
7-chloro-3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43144497
10-(3-chlorophenyl)-5-(naphthalen-1-ylmethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2023174
7-chloro-3-(3-methylbutyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43144417
10-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2024337
7-chloro-3-(2,2,2-trifluoroethoxymethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 103208762
7-chloro-3-(3-iodophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43144463
7-chloro-3-(furan-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43144429
CID 66760372
CID 66760372
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazole
CID 1304543

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 43327133) is 7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine is Clc1cc2nnc(Cc3cccc4ccccc34)n2cn1.
What is the InChIKey of 7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is DTTMEAFRUKGFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4/c17-14-9-16-20-19-15(21(16)10-18-14)8-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,9-10H,8H2.
What are the key properties of 7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine?
7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 294.75 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(naphthalen-1-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 43327133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).