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7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C31H32BrN5O3S — CID 135660867

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Br)cc3)c(OC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
InChIInChI=1S/C31H32BrN5O3S/c1-5-15-41-31-35-30-33-20(3)27(29(38)34-24-8-6-7-19(2)16-24)28(37(30)36-31)22-11-14-25(26(17-22)39-4)40-18-21-9-12-23(32)13-10-21/h6-14,16-17,28H,5,15,18H2,1-4H3,(H,34,38)(H,33,35,36)
InChIKeyUXSHCXRIALUSTC-UHFFFAOYSA-N
MW634.60 g/mol
LogP7.37
Rot. Bonds10

About 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660867) has the molecular formula C31H32BrN5O3S and a molecular weight of 634.60 g/mol. Its IUPAC name is 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135660867
Molecular FormulaC31H32BrN5O3S
Molecular Weight634.60 g/mol
Exact Mass633.14
IUPAC Name7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Br)cc3)c(OC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
InChIInChI=1S/C31H32BrN5O3S/c1-5-15-41-31-35-30-33-20(3)27(29(38)34-24-8-6-7-19(2)16-24)28(37(30)36-31)22-11-14-25(26(17-22)39-4)40-18-21-9-12-23(32)13-10-21/h6-14,16-17,28H,5,15,18H2,1-4H3,(H,34,38)(H,33,35,36)
InChIKeyUXSHCXRIALUSTC-UHFFFAOYSA-N
XLogP7.37
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660867) is 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Br)cc3)c(OC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.
What is the InChIKey of 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UXSHCXRIALUSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN5O3S/c1-5-15-41-31-35-30-33-20(3)27(29(38)34-24-8-6-7-19(2)16-24)28(37(30)36-31)22-11-14-25(26(17-22)39-4)40-18-21-9-12-23(32)13-10-21/h6-14,16-17,28H,5,15,18H2,1-4H3,(H,34,38)(H,33,35,36).
What are the key properties of 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 634.60 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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