6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine

C11H17N5S — CID 176808039

IUPAC6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine
SMILESC[C@@H](N)CSCc1cc(N)c2nnn(C)c2c1
InChIInChI=1S/C11H17N5S/c1-7(12)5-17-6-8-3-9(13)11-10(4-8)16(2)15-14-11/h3-4,7H,5-6,12-13H2,1-2H3/t7-/m1/s1
InChIKeyGXTQVPWFSGIQFB-SSDOTTSWSA-N
MW251.36 g/mol
LogP1.13
Rot. Bonds4

About 6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine

6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine (PubChem CID 176808039) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine.

Molecular Properties

Compound Name6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine
PubChem CID176808039
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine
SMILESC[C@@H](N)CSCc1cc(N)c2nnn(C)c2c1
InChIInChI=1S/C11H17N5S/c1-7(12)5-17-6-8-3-9(13)11-10(4-8)16(2)15-14-11/h3-4,7H,5-6,12-13H2,1-2H3/t7-/m1/s1
InChIKeyGXTQVPWFSGIQFB-SSDOTTSWSA-N
XLogP1.13
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine?
The IUPAC name of 6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine (CID 176808039) is 6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine.
What is the SMILES notation for 6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine?
The canonical SMILES for 6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine is C[C@@H](N)CSCc1cc(N)c2nnn(C)c2c1.
What is the InChIKey of 6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine?
The InChIKey is GXTQVPWFSGIQFB-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H17N5S/c1-7(12)5-17-6-8-3-9(13)11-10(4-8)16(2)15-14-11/h3-4,7H,5-6,12-13H2,1-2H3/t7-/m1/s1.
What are the key properties of 6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine?
6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine has a molecular weight of 251.36 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-2-aminopropyl]sulfanylmethyl]-1-methylbenzotriazol-4-amine is sourced from PubChem (CID 176808039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).