(4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

C12H18IN3 — CID 167034960

IUPAC(4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCC(C)n1nnc2c1CC[C@@H]1C(I)[C@@H]1CC2
InChIInChI=1S/C12H18IN3/c1-7(2)16-11-6-4-9-8(12(9)13)3-5-10(11)14-15-16/h7-9,12H,3-6H2,1-2H3/t8-,9+,12?/m1/s1
InChIKeyCSHCTXDGDJHSNG-RLBMWQAVSA-N
MW331.20 g/mol
LogP2.79
Rot. Bonds1

About (4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

(4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (PubChem CID 167034960) has the molecular formula C12H18IN3 and a molecular weight of 331.20 g/mol. Its IUPAC name is (4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.

Molecular Properties

Compound Name(4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
PubChem CID167034960
Molecular FormulaC12H18IN3
Molecular Weight331.20 g/mol
Exact Mass331.05
IUPAC Name(4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCC(C)n1nnc2c1CC[C@@H]1C(I)[C@@H]1CC2
InChIInChI=1S/C12H18IN3/c1-7(2)16-11-6-4-9-8(12(9)13)3-5-10(11)14-15-16/h7-9,12H,3-6H2,1-2H3/t8-,9+,12?/m1/s1
InChIKeyCSHCTXDGDJHSNG-RLBMWQAVSA-N
XLogP2.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 166730135
(6R)-5-methyl-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 155459933
(4R,6S)-5-(2-methylbutan-2-yl)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
CID 170256449
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl acetate
CID 166809490
[(4R,5R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
CID 161490127
1-(5-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl)ethanethiol
CID 166809412
1-propan-2-yl-4,5,6,7-tetrahydrobenzotriazole-5-carbonitrile
CID 84719604
3-propan-2-yl-6,7-dihydro-4H-benzotriazol-5-one
CID 84718143
(12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl)methyl N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134572748
1,4-di(propan-2-yl)triazole;[(4R,6S)-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 3-methylbutanoate
CID 163991599
5-ethyl-1-propan-2-yl-6,7-dihydro-4H-triazolo[4,5-c]pyridine
CID 176984560
[(4S,5S,6R)-12-butan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl 2-methylpentanoate
CID 166809508

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The IUPAC name of (4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (CID 167034960) is (4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.
What is the SMILES notation for (4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The canonical SMILES for (4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is CC(C)n1nnc2c1CC[C@@H]1C(I)[C@@H]1CC2.
What is the InChIKey of (4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The InChIKey is CSHCTXDGDJHSNG-RLBMWQAVSA-N. The full InChI is InChI=1S/C12H18IN3/c1-7(2)16-11-6-4-9-8(12(9)13)3-5-10(11)14-15-16/h7-9,12H,3-6H2,1-2H3/t8-,9+,12?/m1/s1.
What are the key properties of (4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
(4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene has a molecular weight of 331.20 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-5-iodo-12-propan-2-yl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is sourced from PubChem (CID 167034960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).