1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

C22H23ClN8O — CID 24986245

IUPAC1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2ccccc12
InChIInChI=1S/C22H23ClN8O/c23-20-26-18-6-2-1-5-17(18)19(27-20)31-21(24)28-22(29-31)25-15-7-9-16(10-8-15)32-14-13-30-11-3-4-12-30/h1-2,5-10H,3-4,11-14H2,(H3,24,25,28,29)
InChIKeyMUCGSGOMAYJYJQ-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.66
Rot. Bonds7

About 1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24986245) has the molecular formula C22H23ClN8O and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24986245
Molecular FormulaC22H23ClN8O
Molecular Weight450.93 g/mol
Exact Mass450.17
IUPAC Name1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2ccccc12
InChIInChI=1S/C22H23ClN8O/c23-20-26-18-6-2-1-5-17(18)19(27-20)31-21(24)28-22(29-31)25-15-7-9-16(10-8-15)32-14-13-30-11-3-4-12-30/h1-2,5-10H,3-4,11-14H2,(H3,24,25,28,29)
InChIKeyMUCGSGOMAYJYJQ-UHFFFAOYSA-N
XLogP3.66
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine
CID 24987307
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-thieno[2,3-d]pyrimidin-4-yl-1,2,4-triazole-3,5-diamine
CID 24986952
1-(5,6-dihydrobenzo[h]cinnolin-3-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24987671
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-1,2,4-triazole-3,5-diamine
CID 24986254
1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine;ethane
CID 143719454
1-(5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 24986250
2-[4-[4-(2-pyrrolidin-1-ylethoxy)anilino]quinazolin-2-yl]phenol
CID 137304471
4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline
CID 159954612
[5-amino-3-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(1,3-benzothiazol-6-yl)methanone
CID 66929578
5-N-[(2,6-dichlorophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 11851598
[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone
CID 66929110
5-(3-aminophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59589844

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24986245) is 1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2ccccc12.
What is the InChIKey of 1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is MUCGSGOMAYJYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN8O/c23-20-26-18-6-2-1-5-17(18)19(27-20)31-21(24)28-22(29-31)25-15-7-9-16(10-8-15)32-14-13-30-11-3-4-12-30/h1-2,5-10H,3-4,11-14H2,(H3,24,25,28,29).
What are the key properties of 1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 450.93 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroquinazolin-4-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24986245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).