N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide

C18H17ClN4O4 — CID 17411863

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1OC
InChIInChI=1S/C18H17ClN4O4/c1-25-15-8-17(27-3)16(26-2)7-12(15)18(24)22-13-6-11(19)4-5-14(13)23-10-20-9-21-23/h4-10H,1-3H3,(H,22,24)
InChIKeyKTPKKSHIDCPYTP-UHFFFAOYSA-N
MW388.81 g/mol
LogP3.20
Rot. Bonds6

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide (PubChem CID 17411863) has the molecular formula C18H17ClN4O4 and a molecular weight of 388.81 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide
PubChem CID17411863
Molecular FormulaC18H17ClN4O4
Molecular Weight388.81 g/mol
Exact Mass388.09
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide
SMILESCOc1cc(OC)c(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1OC
InChIInChI=1S/C18H17ClN4O4/c1-25-15-8-17(27-3)16(26-2)7-12(15)18(24)22-13-6-11(19)4-5-14(13)23-10-20-9-21-23/h4-10H,1-3H3,(H,22,24)
InChIKeyKTPKKSHIDCPYTP-UHFFFAOYSA-N
XLogP3.20
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide (CID 17411863) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide is COc1cc(OC)c(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1OC.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide?
The InChIKey is KTPKKSHIDCPYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4/c1-25-15-8-17(27-3)16(26-2)7-12(15)18(24)22-13-6-11(19)4-5-14(13)23-10-20-9-21-23/h4-10H,1-3H3,(H,22,24).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide has a molecular weight of 388.81 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2,4,5-trimethoxybenzamide is sourced from PubChem (CID 17411863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).