3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

C19H22F3N7S — CID 129044208

IUPAC3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(SNC(C)(C)C)nc1
InChIInChI=1S/C19H22F3N7S/c1-10-7-12(25-17-26-16(23)27-28-17)8-13(19(20,21)22)15(10)11-5-6-14(24-9-11)30-29-18(2,3)4/h5-9,29H,1-4H3,(H4,23,25,26,27,28)
InChIKeyHPXZXXVMFZQVGE-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.91
Rot. Bonds5

About 3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 129044208) has the molecular formula C19H22F3N7S and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID129044208
Molecular FormulaC19H22F3N7S
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(SNC(C)(C)C)nc1
InChIInChI=1S/C19H22F3N7S/c1-10-7-12(25-17-26-16(23)27-28-17)8-13(19(20,21)22)15(10)11-5-6-14(24-9-11)30-29-18(2,3)4/h5-9,29H,1-4H3,(H4,23,25,26,27,28)
InChIKeyHPXZXXVMFZQVGE-UHFFFAOYSA-N
XLogP4.91
TPSA104.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 129044208) is 3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Cc1cc(Nc2n[nH]c(N)n2)cc(C(F)(F)F)c1-c1ccc(SNC(C)(C)C)nc1.
What is the InChIKey of 3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is HPXZXXVMFZQVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7S/c1-10-7-12(25-17-26-16(23)27-28-17)8-13(19(20,21)22)15(10)11-5-6-14(24-9-11)30-29-18(2,3)4/h5-9,29H,1-4H3,(H4,23,25,26,27,28).
What are the key properties of 3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 437.50 g/mol, XLogP of 4.91, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[6-(tert-butylamino)sulfanyl-3-pyridinyl]-3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129044208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).