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

C18H20FN9OS — CID 31042019

IUPAC3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1C1CC1
InChIInChI=1S/C18H20FN9OS/c19-11-3-5-12(6-4-11)22-17-24-14(23-16(21)25-17)9-30-18-27-26-15(10-1-2-10)28(18)8-7-13(20)29/h3-6,10H,1-2,7-9H2,(H2,20,29)(H3,21,22,23,24,25)
InChIKeyVGBBBFQBNBOWQP-UHFFFAOYSA-N
MW429.49 g/mol
LogP1.97
Rot. Bonds9

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

3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide (PubChem CID 31042019) has the molecular formula C18H20FN9OS and a molecular weight of 429.49 g/mol. Its IUPAC name is 3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
PubChem CID31042019
Molecular FormulaC18H20FN9OS
Molecular Weight429.49 g/mol
Exact Mass429.15
IUPAC Name3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
SMILESNC(=O)CCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1C1CC1
InChIInChI=1S/C18H20FN9OS/c19-11-3-5-12(6-4-11)22-17-24-14(23-16(21)25-17)9-30-18-27-26-15(10-1-2-10)28(18)8-7-13(20)29/h3-6,10H,1-2,7-9H2,(H2,20,29)(H3,21,22,23,24,25)
InChIKeyVGBBBFQBNBOWQP-UHFFFAOYSA-N
XLogP1.97
TPSA150.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

6-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 34780226
3-[3-[bis(4-fluorophenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 134038574
3-[3-cyclopropyl-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 31039566
6-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 39415790
3-[3-cyclopropyl-5-[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 24649405
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 9381525
6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 9473852
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
6-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 27238789
3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31040236
2-N-(4-fluorophenyl)-6-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 42470447
6-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 28566704

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of 3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide (CID 31042019) is 3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for 3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for 3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide is NC(=O)CCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1C1CC1.
What is the InChIKey of 3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
The InChIKey is VGBBBFQBNBOWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN9OS/c19-11-3-5-12(6-4-11)22-17-24-14(23-16(21)25-17)9-30-18-27-26-15(10-1-2-10)28(18)8-7-13(20)29/h3-6,10H,1-2,7-9H2,(H2,20,29)(H3,21,22,23,24,25).
What are the key properties of 3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide?
3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide has a molecular weight of 429.49 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 31042019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).