3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide

C19H25ClN6O2 — CID 19340487

IUPAC3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
SMILESCCOCn1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)cn1
InChIInChI=1S/C19H25ClN6O2/c1-2-28-12-25-9-15(8-22-25)23-16(27)18-4-13-3-14(5-18)7-19(6-13,10-18)26-11-21-17(20)24-26/h8-9,11,13-14H,2-7,10,12H2,1H3,(H,23,27)
InChIKeyQCYALLQTVJPZOJ-UHFFFAOYSA-N
MW404.90 g/mol
LogP3.06
Rot. Bonds6

About 3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide

3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide (PubChem CID 19340487) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
PubChem CID19340487
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC Name3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide
SMILESCCOCn1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)cn1
InChIInChI=1S/C19H25ClN6O2/c1-2-28-12-25-9-15(8-22-25)23-16(27)18-4-13-3-14(5-18)7-19(6-13,10-18)26-11-21-17(20)24-26/h8-9,11,13-14H,2-7,10,12H2,1H3,(H,23,27)
InChIKeyQCYALLQTVJPZOJ-UHFFFAOYSA-N
XLogP3.06
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide?
The IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide (CID 19340487) is 3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide?
The canonical SMILES for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide is CCOCn1cc(NC(=O)C23CC4CC(C2)CC(n2cnc(Cl)n2)(C4)C3)cn1.
What is the InChIKey of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide?
The InChIKey is QCYALLQTVJPZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-2-28-12-25-9-15(8-22-25)23-16(27)18-4-13-3-14(5-18)7-19(6-13,10-18)26-11-21-17(20)24-26/h8-9,11,13-14H,2-7,10,12H2,1H3,(H,23,27).
What are the key properties of 3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide?
3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide has a molecular weight of 404.90 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2,4-triazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 19340487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).