6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C15H18FN9S — CID 9381525

IUPAC6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)n1nnnc1SCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H18FN9S/c1-15(2,3)25-14(22-23-24-25)26-8-11-19-12(17)21-13(20-11)18-10-6-4-9(16)5-7-10/h4-7H,8H2,1-3H3,(H3,17,18,19,20,21)
InChIKeyHFRZVGPPVKOPMP-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.37
Rot. Bonds5

About 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 9381525) has the molecular formula C15H18FN9S and a molecular weight of 375.44 g/mol. Its IUPAC name is 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID9381525
Molecular FormulaC15H18FN9S
Molecular Weight375.44 g/mol
Exact Mass375.14
IUPAC Name6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)n1nnnc1SCc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C15H18FN9S/c1-15(2,3)25-14(22-23-24-25)26-8-11-19-12(17)21-13(20-11)18-10-6-4-9(16)5-7-10/h4-7H,8H2,1-3H3,(H3,17,18,19,20,21)
InChIKeyHFRZVGPPVKOPMP-UHFFFAOYSA-N
XLogP2.37
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 46639132
6-[(4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 9473852
6-[[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 7633368
2-N-(4-fluorophenyl)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 55443603
6-ethyl-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 142393995
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
2-N-(4-fluorophenyl)-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 35502155
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
6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 27238315
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
2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 41061345
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

Frequently Asked Questions

What is the IUPAC name of 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 9381525) is 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is CC(C)(C)n1nnnc1SCc1nc(N)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is HFRZVGPPVKOPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN9S/c1-15(2,3)25-14(22-23-24-25)26-8-11-19-12(17)21-13(20-11)18-10-6-4-9(16)5-7-10/h4-7H,8H2,1-3H3,(H3,17,18,19,20,21).
What are the key properties of 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 375.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 9381525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).