N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide

C21H18ClN7OS — CID 24528462

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(NC2CC2)c2ccccc2n1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H18ClN7OS/c22-13-5-8-18(29-12-23-11-24-29)17(9-13)26-19(30)10-31-21-27-16-4-2-1-3-15(16)20(28-21)25-14-6-7-14/h1-5,8-9,11-12,14H,6-7,10H2,(H,26,30)(H,25,27,28)
InChIKeyMBMRZDDZXJYTRJ-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.17
Rot. Bonds7

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

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide (PubChem CID 24528462) has the molecular formula C21H18ClN7OS and a molecular weight of 451.94 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide
PubChem CID24528462
Molecular FormulaC21H18ClN7OS
Molecular Weight451.94 g/mol
Exact Mass451.10
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(NC2CC2)c2ccccc2n1)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C21H18ClN7OS/c22-13-5-8-18(29-12-23-11-24-29)17(9-13)26-19(30)10-31-21-27-16-4-2-1-3-15(16)20(28-21)25-14-6-7-14/h1-5,8-9,11-12,14H,6-7,10H2,(H,26,30)(H,25,27,28)
InChIKeyMBMRZDDZXJYTRJ-UHFFFAOYSA-N
XLogP4.17
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964673
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41154488
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(naphthalen-1-ylamino)acetamide
CID 9324048
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 18084476
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-phenylcyclopropane-1-carboxamide
CID 8025189
N-(5-chloro-2-methoxyphenyl)-2-[4-(methylamino)quinazolin-2-yl]sulfanylacetamide
CID 30970669
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-naphthalen-2-yloxyacetamide
CID 8794748
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(2,5-dichloroanilino)acetamide
CID 37474179
2-[4-(cyclohexylamino)quinazolin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 3656022
[2-[5-chloro-2-(1,2,4-triazol-1-yl)anilino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46791311
2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 24528473
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8794641

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide (CID 24528462) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc(NC2CC2)c2ccccc2n1)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is MBMRZDDZXJYTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7OS/c22-13-5-8-18(29-12-23-11-24-29)17(9-13)26-19(30)10-31-21-27-16-4-2-1-3-15(16)20(28-21)25-14-6-7-14/h1-5,8-9,11-12,14H,6-7,10H2,(H,26,30)(H,25,27,28).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 451.94 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(cyclopropylamino)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 24528462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).