1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine

C14H18N4O2S — CID 43673426

IUPAC1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine
SMILESO=S1(=O)CCC(Nc2ccc(Cn3cncn3)cc2)CC1
InChIInChI=1S/C14H18N4O2S/c19-21(20)7-5-14(6-8-21)17-13-3-1-12(2-4-13)9-18-11-15-10-16-18/h1-4,10-11,14,17H,5-9H2
InChIKeyQOHUNUJADKEYNC-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.32
Rot. Bonds4

About 1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine

1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine (PubChem CID 43673426) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine
PubChem CID43673426
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine
SMILESO=S1(=O)CCC(Nc2ccc(Cn3cncn3)cc2)CC1
InChIInChI=1S/C14H18N4O2S/c19-21(20)7-5-14(6-8-21)17-13-3-1-12(2-4-13)9-18-11-15-10-16-18/h1-4,10-11,14,17H,5-9H2
InChIKeyQOHUNUJADKEYNC-UHFFFAOYSA-N
XLogP1.32
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine (CID 43673426) is 1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine is O=S1(=O)CCC(Nc2ccc(Cn3cncn3)cc2)CC1.
What is the InChIKey of 1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine?
The InChIKey is QOHUNUJADKEYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c19-21(20)7-5-14(6-8-21)17-13-3-1-12(2-4-13)9-18-11-15-10-16-18/h1-4,10-11,14,17H,5-9H2.
What are the key properties of 1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine?
1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine has a molecular weight of 306.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]thian-4-amine is sourced from PubChem (CID 43673426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).