6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

C16H21N9S — CID 46639132

IUPAC6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nnnn2C(C)(C)C)n1
InChIInChI=1S/C16H21N9S/c1-10-7-5-6-8-11(10)18-14-20-12(19-13(17)21-14)9-26-15-22-23-24-25(15)16(2,3)4/h5-8H,9H2,1-4H3,(H3,17,18,19,20,21)
InChIKeyABQQWOCBVNAYCG-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.54
Rot. Bonds5

About 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine

6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 46639132) has the molecular formula C16H21N9S and a molecular weight of 371.47 g/mol. Its IUPAC name is 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID46639132
Molecular FormulaC16H21N9S
Molecular Weight371.47 g/mol
Exact Mass371.16
IUPAC Name6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccccc1Nc1nc(N)nc(CSc2nnnn2C(C)(C)C)n1
InChIInChI=1S/C16H21N9S/c1-10-7-5-6-8-11(10)18-14-20-12(19-13(17)21-14)9-26-15-22-23-24-25(15)16(2,3)4/h5-8H,9H2,1-4H3,(H3,17,18,19,20,21)
InChIKeyABQQWOCBVNAYCG-UHFFFAOYSA-N
XLogP2.54
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 46639132) is 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccccc1Nc1nc(N)nc(CSc2nnnn2C(C)(C)C)n1.
What is the InChIKey of 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ABQQWOCBVNAYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N9S/c1-10-7-5-6-8-11(10)18-14-20-12(19-13(17)21-14)9-26-15-22-23-24-25(15)16(2,3)4/h5-8H,9H2,1-4H3,(H3,17,18,19,20,21).
What are the key properties of 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 371.47 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46639132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).