2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C16H19N9S — CID 3238004

IUPAC2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESC=CCn1c(SCc2nc(N)nc(N(C)C)n2)nnc1-c1cccnc1
InChIInChI=1S/C16H19N9S/c1-4-8-25-13(11-6-5-7-18-9-11)22-23-16(25)26-10-12-19-14(17)21-15(20-12)24(2)3/h4-7,9H,1,8,10H2,2-3H3,(H2,17,19,20,21)
InChIKeyBYLHKERWKDNXTG-UHFFFAOYSA-N
MW369.46 g/mol
LogP1.65
Rot. Bonds7

About 2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 3238004) has the molecular formula C16H19N9S and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID3238004
Molecular FormulaC16H19N9S
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Name2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESC=CCn1c(SCc2nc(N)nc(N(C)C)n2)nnc1-c1cccnc1
InChIInChI=1S/C16H19N9S/c1-4-8-25-13(11-6-5-7-18-9-11)22-23-16(25)26-10-12-19-14(17)21-15(20-12)24(2)3/h4-7,9H,1,8,10H2,2-3H3,(H2,17,19,20,21)
InChIKeyBYLHKERWKDNXTG-UHFFFAOYSA-N
XLogP1.65
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 3238004) is 2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is C=CCn1c(SCc2nc(N)nc(N(C)C)n2)nnc1-c1cccnc1.
What is the InChIKey of 2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BYLHKERWKDNXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N9S/c1-4-8-25-13(11-6-5-7-18-9-11)22-23-16(25)26-10-12-19-14(17)21-15(20-12)24(2)3/h4-7,9H,1,8,10H2,2-3H3,(H2,17,19,20,21).
What are the key properties of 2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 369.46 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-6-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3238004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).