3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

C19H25N9OS — CID 27625395

IUPAC3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nnc1SCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C19H25N9OS/c1-12(2)10-28-16(9-8-14(20)29)26-27-19(28)30-11-15-23-17(21)25-18(24-15)22-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H2,20,29)(H3,21,22,23,24,25)
InChIKeyHALRIPFFNFTNGD-UHFFFAOYSA-N
MW427.54 g/mol
LogP2.16
Rot. Bonds10

About 3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide

3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (PubChem CID 27625395) has the molecular formula C19H25N9OS and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
PubChem CID27625395
Molecular FormulaC19H25N9OS
Molecular Weight427.54 g/mol
Exact Mass427.19
IUPAC Name3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
SMILESCC(C)Cn1c(CCC(N)=O)nnc1SCc1nc(N)nc(Nc2ccccc2)n1
InChIInChI=1S/C19H25N9OS/c1-12(2)10-28-16(9-8-14(20)29)26-27-19(28)30-11-15-23-17(21)25-18(24-15)22-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H2,20,29)(H3,21,22,23,24,25)
InChIKeyHALRIPFFNFTNGD-UHFFFAOYSA-N
XLogP2.16
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide (CID 27625395) is 3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is CC(C)Cn1c(CCC(N)=O)nnc1SCc1nc(N)nc(Nc2ccccc2)n1.
What is the InChIKey of 3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
The InChIKey is HALRIPFFNFTNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N9OS/c1-12(2)10-28-16(9-8-14(20)29)26-27-19(28)30-11-15-23-17(21)25-18(24-15)22-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H2,20,29)(H3,21,22,23,24,25).
What are the key properties of 3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide?
3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide has a molecular weight of 427.54 g/mol, XLogP of 2.16, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 27625395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).