4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole

C18H15ClN4 — CID 70978552

IUPAC4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole
SMILESCc1ccncc1C#Cc1c(CC2CC2)cc2n[nH]nc2c1Cl
InChIInChI=1S/C18H15ClN4/c1-11-6-7-20-10-13(11)4-5-15-14(8-12-2-3-12)9-16-18(17(15)19)22-23-21-16/h6-7,9-10,12H,2-3,8H2,1H3,(H,21,22,23)
InChIKeyXWNFYJSHRHLKKH-UHFFFAOYSA-N
MW322.80 g/mol
LogP3.67
Rot. Bonds2

About 4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole

4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole (PubChem CID 70978552) has the molecular formula C18H15ClN4 and a molecular weight of 322.80 g/mol. Its IUPAC name is 4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole.

Molecular Properties

Compound Name4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole
PubChem CID70978552
Molecular FormulaC18H15ClN4
Molecular Weight322.80 g/mol
Exact Mass322.10
IUPAC Name4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole
SMILESCc1ccncc1C#Cc1c(CC2CC2)cc2n[nH]nc2c1Cl
InChIInChI=1S/C18H15ClN4/c1-11-6-7-20-10-13(11)4-5-15-14(8-12-2-3-12)9-16-18(17(15)19)22-23-21-16/h6-7,9-10,12H,2-3,8H2,1H3,(H,21,22,23)
InChIKeyXWNFYJSHRHLKKH-UHFFFAOYSA-N
XLogP3.67
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole?
The IUPAC name of 4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole (CID 70978552) is 4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole.
What is the SMILES notation for 4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole?
The canonical SMILES for 4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole is Cc1ccncc1C#Cc1c(CC2CC2)cc2n[nH]nc2c1Cl.
What is the InChIKey of 4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole?
The InChIKey is XWNFYJSHRHLKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4/c1-11-6-7-20-10-13(11)4-5-15-14(8-12-2-3-12)9-16-18(17(15)19)22-23-21-16/h6-7,9-10,12H,2-3,8H2,1H3,(H,21,22,23).
What are the key properties of 4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole?
4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole has a molecular weight of 322.80 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(cyclopropylmethyl)-5-[2-(4-methyl-3-pyridinyl)ethynyl]-2H-benzotriazole is sourced from PubChem (CID 70978552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).