2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine

C18H15Cl2N5OS — CID 168582352

IUPAC2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine
SMILESCOc1ccc(-n2nc3cc(C)c(NCc4cnc(Cl)s4)cc3n2)cc1Cl
InChIInChI=1S/C18H15Cl2N5OS/c1-10-5-15-16(7-14(10)21-8-12-9-22-18(20)27-12)24-25(23-15)11-3-4-17(26-2)13(19)6-11/h3-7,9,21H,8H2,1-2H3
InChIKeyNKVOBCYSPJZLDG-UHFFFAOYSA-N
MW420.33 g/mol
LogP5.11
Rot. Bonds5

About 2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine

2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine (PubChem CID 168582352) has the molecular formula C18H15Cl2N5OS and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine
PubChem CID168582352
Molecular FormulaC18H15Cl2N5OS
Molecular Weight420.33 g/mol
Exact Mass419.04
IUPAC Name2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine
SMILESCOc1ccc(-n2nc3cc(C)c(NCc4cnc(Cl)s4)cc3n2)cc1Cl
InChIInChI=1S/C18H15Cl2N5OS/c1-10-5-15-16(7-14(10)21-8-12-9-22-18(20)27-12)24-25(23-15)11-3-4-17(26-2)13(19)6-11/h3-7,9,21H,8H2,1-2H3
InChIKeyNKVOBCYSPJZLDG-UHFFFAOYSA-N
XLogP5.11
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.33
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine (CID 168582352) is 2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine is COc1ccc(-n2nc3cc(C)c(NCc4cnc(Cl)s4)cc3n2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine?
The InChIKey is NKVOBCYSPJZLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5OS/c1-10-5-15-16(7-14(10)21-8-12-9-22-18(20)27-12)24-25(23-15)11-3-4-17(26-2)13(19)6-11/h3-7,9,21H,8H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine?
2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine has a molecular weight of 420.33 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-6-methylbenzotriazol-5-amine is sourced from PubChem (CID 168582352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).