3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide

C21H14ClN5O2S — CID 45498833

IUPAC3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(=O)nc3c(-c4ccc(Cl)cc4)n[nH]n3c2c1
InChIInChI=1S/C21H14ClN5O2S/c22-14-6-3-12(4-7-14)18-19-24-21(29)16-8-5-13(10-17(16)27(19)26-25-18)20(28)23-11-15-2-1-9-30-15/h1-10,26H,11H2,(H,23,28)
InChIKeyMYHPVOGYZNEPRF-UHFFFAOYSA-N
MW435.90 g/mol
LogP3.88
Rot. Bonds4

About 3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide

3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide (PubChem CID 45498833) has the molecular formula C21H14ClN5O2S and a molecular weight of 435.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide
PubChem CID45498833
Molecular FormulaC21H14ClN5O2S
Molecular Weight435.90 g/mol
Exact Mass435.06
IUPAC Name3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(=O)nc3c(-c4ccc(Cl)cc4)n[nH]n3c2c1
InChIInChI=1S/C21H14ClN5O2S/c22-14-6-3-12(4-7-14)18-19-24-21(29)16-8-5-13(10-17(16)27(19)26-25-18)20(28)23-11-15-2-1-9-30-15/h1-10,26H,11H2,(H,23,28)
InChIKeyMYHPVOGYZNEPRF-UHFFFAOYSA-N
XLogP3.88
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 45498832
3-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 45498827
N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3-phenyl-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757545
5-oxo-3-phenyl-N-(3-propan-2-yloxypropyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757534
3-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757512
3-(2-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-oxo-1H-triazolo[1,5-a]quinazoline-8-carboxamide
CID 50757504
2-(4-chlorophenyl)-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 4304622
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7899204
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 4609877
3,4-diamino-N-(thiophen-2-ylmethyl)benzamide
CID 67362450
2,3-diethyl-N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide
CID 22588071
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860894

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide (CID 45498833) is 3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide is O=C(NCc1cccs1)c1ccc2c(=O)nc3c(-c4ccc(Cl)cc4)n[nH]n3c2c1.
What is the InChIKey of 3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
The InChIKey is MYHPVOGYZNEPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O2S/c22-14-6-3-12(4-7-14)18-19-24-21(29)16-8-5-13(10-17(16)27(19)26-25-18)20(28)23-11-15-2-1-9-30-15/h1-10,26H,11H2,(H,23,28).
What are the key properties of 3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide?
3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide has a molecular weight of 435.90 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-oxo-N-(thiophen-2-ylmethyl)-1H-triazolo[1,5-a]quinazoline-8-carboxamide is sourced from PubChem (CID 45498833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).