6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

C16H19N9OS — CID 40968178

IUPAC6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnnn2C[C@@H]2CCCO2)nc(Nc2ccccc2)n1
InChIInChI=1S/C16H19N9OS/c17-14-19-13(20-15(21-14)18-11-5-2-1-3-6-11)10-27-16-22-23-24-25(16)9-12-7-4-8-26-12/h1-3,5-6,12H,4,7-10H2,(H3,17,18,19,20,21)/t12-/m0/s1
InChIKeyMNVGNFGRDSAMHD-LBPRGKRZSA-N
MW385.46 g/mol
LogP1.66
Rot. Bonds7

About 6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine

6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 40968178) has the molecular formula C16H19N9OS and a molecular weight of 385.46 g/mol. Its IUPAC name is 6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID40968178
Molecular FormulaC16H19N9OS
Molecular Weight385.46 g/mol
Exact Mass385.14
IUPAC Name6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(CSc2nnnn2C[C@@H]2CCCO2)nc(Nc2ccccc2)n1
InChIInChI=1S/C16H19N9OS/c17-14-19-13(20-15(21-14)18-11-5-2-1-3-6-11)10-27-16-22-23-24-25(16)9-12-7-4-8-26-12/h1-3,5-6,12H,4,7-10H2,(H3,17,18,19,20,21)/t12-/m0/s1
InChIKeyMNVGNFGRDSAMHD-LBPRGKRZSA-N
XLogP1.66
TPSA129.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-N-(4-methylphenyl)-6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 41061345
2-N-(2-methoxyphenyl)-6-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 41024203
6-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 24523086
5-chloro-2-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]pyridine
CID 75498623
2-N-(4-chlorophenyl)-6-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 24572558
N-benzhydryl-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46672976
2-N-(4-fluorophenyl)-6-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 40988594
6-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 7593816
2-cyclopropyl-4-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 75433529
5-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 74627392
2-(2-methoxyphenyl)-4-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazole
CID 51259859
2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17392170

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine (CID 40968178) is 6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is Nc1nc(CSc2nnnn2C[C@@H]2CCCO2)nc(Nc2ccccc2)n1.
What is the InChIKey of 6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is MNVGNFGRDSAMHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N9OS/c17-14-19-13(20-15(21-14)18-11-5-2-1-3-6-11)10-27-16-22-23-24-25(16)9-12-7-4-8-26-12/h1-3,5-6,12H,4,7-10H2,(H3,17,18,19,20,21)/t12-/m0/s1.
What are the key properties of 6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine?
6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 385.46 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 40968178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).