N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide

C21H23N5O2 — CID 110211568

IUPACN-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(-c2cc3nc([C@H](C)NC(=O)C4CC=CCC4)nn3cn2)cc1
InChIInChI=1S/C21H23N5O2/c1-14(23-21(27)16-6-4-3-5-7-16)20-24-19-12-18(22-13-26(19)25-20)15-8-10-17(28-2)11-9-15/h3-4,8-14,16H,5-7H2,1-2H3,(H,23,27)/t14-,16?/m0/s1
InChIKeySLECCSYFUVZYAH-LBAUFKAWSA-N
MW377.45 g/mol
LogP3.33
Rot. Bonds5

About N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide

N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 110211568) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID110211568
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC NameN-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESCOc1ccc(-c2cc3nc([C@H](C)NC(=O)C4CC=CCC4)nn3cn2)cc1
InChIInChI=1S/C21H23N5O2/c1-14(23-21(27)16-6-4-3-5-7-16)20-24-19-12-18(22-13-26(19)25-20)15-8-10-17(28-2)11-9-15/h3-4,8-14,16H,5-7H2,1-2H3,(H,23,27)/t14-,16?/m0/s1
InChIKeySLECCSYFUVZYAH-LBAUFKAWSA-N
XLogP3.33
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide (CID 110211568) is N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide is COc1ccc(-c2cc3nc([C@H](C)NC(=O)C4CC=CCC4)nn3cn2)cc1.
What is the InChIKey of N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is SLECCSYFUVZYAH-LBAUFKAWSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-14(23-21(27)16-6-4-3-5-7-16)20-24-19-12-18(22-13-26(19)25-20)15-8-10-17(28-2)11-9-15/h3-4,8-14,16H,5-7H2,1-2H3,(H,23,27)/t14-,16?/m0/s1.
What are the key properties of N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide?
N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 110211568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).