1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone

C20H21N7OS — CID 56521465

IUPAC1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone
SMILESCCNc1nc(SCC(=O)c2cc(C)n(-c3ncn[nH]3)c2C)nc2ccccc12
InChIInChI=1S/C20H21N7OS/c1-4-21-18-14-7-5-6-8-16(14)24-20(25-18)29-10-17(28)15-9-12(2)27(13(15)3)19-22-11-23-26-19/h5-9,11H,4,10H2,1-3H3,(H,21,24,25)(H,22,23,26)
InChIKeyFAPRRTYKIWRKNH-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.56
Rot. Bonds7

About 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone

1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone (PubChem CID 56521465) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone
PubChem CID56521465
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone
SMILESCCNc1nc(SCC(=O)c2cc(C)n(-c3ncn[nH]3)c2C)nc2ccccc12
InChIInChI=1S/C20H21N7OS/c1-4-21-18-14-7-5-6-8-16(14)24-20(25-18)29-10-17(28)15-9-12(2)27(13(15)3)19-22-11-23-26-19/h5-9,11H,4,10H2,1-3H3,(H,21,24,25)(H,22,23,26)
InChIKeyFAPRRTYKIWRKNH-UHFFFAOYSA-N
XLogP3.56
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2,4-dihydroxyphenyl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone
CID 38991640
1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[1-(2-fluorophenyl)ethylsulfanyl]ethanone
CID 56521473
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(2,4,6-trichlorophenyl)acetamide
CID 27098324
1-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
CID 4842647
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 17407158
1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 9166316
N-(3-cyanothiophen-2-yl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
CID 40766768
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 55425463
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
CID 17407156
(2R)-2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 92839691
2-[4-(ethylamino)quinazolin-2-yl]sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 40766769
3-[[2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 18275768

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone (CID 56521465) is 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone is CCNc1nc(SCC(=O)c2cc(C)n(-c3ncn[nH]3)c2C)nc2ccccc12.
What is the InChIKey of 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone?
The InChIKey is FAPRRTYKIWRKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-4-21-18-14-7-5-6-8-16(14)24-20(25-18)29-10-17(28)15-9-12(2)27(13(15)3)19-22-11-23-26-19/h5-9,11H,4,10H2,1-3H3,(H,21,24,25)(H,22,23,26).
What are the key properties of 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone?
1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone has a molecular weight of 407.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-[4-(ethylamino)quinazolin-2-yl]sulfanylethanone is sourced from PubChem (CID 56521465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).