6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C9H12N8S — CID 16604439

IUPAC6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CSc2n[nH]c(C3CC3)n2)n1
InChIInChI=1S/C9H12N8S/c10-7-12-5(13-8(11)15-7)3-18-9-14-6(16-17-9)4-1-2-4/h4H,1-3H2,(H,14,16,17)(H4,10,11,12,13,15)
InChIKeyNZQZDNARTDLORD-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.32
Rot. Bonds4

About 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 16604439) has the molecular formula C9H12N8S and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID16604439
Molecular FormulaC9H12N8S
Molecular Weight264.32 g/mol
Exact Mass264.09
IUPAC Name6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CSc2n[nH]c(C3CC3)n2)n1
InChIInChI=1S/C9H12N8S/c10-7-12-5(13-8(11)15-7)3-18-9-14-6(16-17-9)4-1-2-4/h4H,1-3H2,(H,14,16,17)(H4,10,11,12,13,15)
InChIKeyNZQZDNARTDLORD-UHFFFAOYSA-N
XLogP0.32
TPSA132.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 16604439) is 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(CSc2n[nH]c(C3CC3)n2)n1.
What is the InChIKey of 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is NZQZDNARTDLORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N8S/c10-7-12-5(13-8(11)15-7)3-18-9-14-6(16-17-9)4-1-2-4/h4H,1-3H2,(H,14,16,17)(H4,10,11,12,13,15).
What are the key properties of 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 264.32 g/mol, XLogP of 0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 16604439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).