1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine

C8H14N4O2S — CID 60979171

IUPAC1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine
SMILESO=S1(=O)CCC(NCc2ncn[nH]2)CC1
InChIInChI=1S/C8H14N4O2S/c13-15(14)3-1-7(2-4-15)9-5-8-10-6-11-12-8/h6-7,9H,1-5H2,(H,10,11,12)
InChIKeyPVIFWTICVSUKAR-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.53
Rot. Bonds3

About 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine

1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine (PubChem CID 60979171) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine
PubChem CID60979171
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine
SMILESO=S1(=O)CCC(NCc2ncn[nH]2)CC1
InChIInChI=1S/C8H14N4O2S/c13-15(14)3-1-7(2-4-15)9-5-8-10-6-11-12-8/h6-7,9H,1-5H2,(H,10,11,12)
InChIKeyPVIFWTICVSUKAR-UHFFFAOYSA-N
XLogP-0.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
CID 43615164
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,1-dioxothian-4-amine
CID 43703331
1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide
CID 54883587
1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
CID 55108278
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 55108424
1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine
CID 60977965
N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine
CID 60978589
N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine
CID 60979172
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61004332
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothian-4-amine
CID 61004554
N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexanesulfonamide
CID 61066388
N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61276918

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine?
The IUPAC name of 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine (CID 60979171) is 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine is O=S1(=O)CCC(NCc2ncn[nH]2)CC1.
What is the InChIKey of 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine?
The InChIKey is PVIFWTICVSUKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c13-15(14)3-1-7(2-4-15)9-5-8-10-6-11-12-8/h6-7,9H,1-5H2,(H,10,11,12).
What are the key properties of 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine?
1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine has a molecular weight of 230.29 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine is sourced from PubChem (CID 60979171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).